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Journal Articles: 726 results
Introductory Explorations of the Fourier Series  Theresa Julia Zielinski
The ability to use series expansions effectively is one of the important skills for students in quantum chemistry courses. This Mathcad template enables students to practice this skill using the Fourier series.
Zielinski, Theresa Julia. J. Chem. Educ. 2008, 85, 1708.
Chemometrics |
Mathematics / Symbolic Mathematics |
Quantum Chemistry
Two Equivalent eg Orbitals for the Discussion of Bonding in Octahedral Complexes  Kai Brandhorst, Jörg Grunenberg, and Matthias Tamm
Presents a set of newly derived, d orbitals suitable for the discussion of octahedral transition-metal complexes. The main feature of the new orbitals is the equivalence of the two eg orbitals in terms of their spatial appearance, which may facilitate the understanding of degeneracy in terms of ligand field theory.
Brandhorst, Kai; Grunenberg, Jörg; Tamm, Matthias. J. Chem. Educ. 2008, 85, 1692.
Crystal Field / Ligand Field Theory |
Mathematics / Symbolic Mathematics |
Quantum Chemistry |
Theoretical Chemistry
Orbital Exponent Optimization in Elementary VB Calculations of the Chemical Bond in the Ground State of Simple Molecular Systems  Valerio Magnasco
Orbital exponent optimization in the elementary ab-initio VB calculation of the ground states of H2+, H2, He2+, and He2 gives a fair description of the exchange-overlap component of the interatomic interaction that is important in the bond region.
Magnasco, Valerio. J. Chem. Educ. 2008, 85, 1686.
Atomic Properties / Structure |
Computational Chemistry |
Covalent Bonding |
Molecular Properties / Structure |
Quantum Chemistry |
Theoretical Chemistry |
Valence Bond Theory
The Rotating Morse–Pekeris Oscillator Revisited  José Zúñiga, Adolfo Bastida, and Alberto Requena
Examines the MorsePekeris oscillator model for the calculation of the vibrationrotation energy levels of diatomic molecules, demonstrating that it is possible to develop the model through an alternative method that allows correction of the MorsePekeris model through first-order perturbation theory.
Zúñiga, José; Bastida, Adolfo; Requena, Alberto. J. Chem. Educ. 2008, 85, 1675.
Covalent Bonding |
Molecular Properties / Structure |
Quantum Chemistry |
Spectroscopy
Quantum Chemistry Laboratory at Home  Juan C. Paniagua, Fernando Mota, Albert Solé, and Eudald Vilaseca
This article describes a short quantum chemistry laboratory in which the required software is contained on an auto-starting CD given to the students so that they can complete or supplement the laboratory work in their homes and use it to prepare for the final exam.
Paniagua, Juan C.; Mota, Fernando; Solé, Albert; Vilaseca, Eudald. J. Chem. Educ. 2008, 85, 1288.
Computational Chemistry |
MO Theory |
Molecular Properties / Structure |
Quantum Chemistry |
Thermodynamics
The Particle Inside a Ring: A Two-Dimensional Quantum Problem Visualized by Scanning Tunneling Microscopy  Mark D. Ellison
This article presents a two-dimensional, particle-in-a-box model to introduce quantum mechanics that directly corresponds to observations of surface electrons in a metal trapped inside a circular barrier.
Ellison, Mark D. J. Chem. Educ. 2008, 85, 1282.
Nanotechnology |
Quantum Chemistry |
Surface Science
The Laser Synthesis of Linear Polyynes: The Particle in a Box Revisited  Bruce D. Anderson and Christopher M. Gordon
In this experiment, suitable for inclusion in a standard physical chemistry course or other upper-level laboratory where the principles of quantum mechanics are studied, linear polyynes are synthesized and then the predictions of a one-dimensional, particle in a box are used to calculate the quantum mechanical box length for the polyynes.
Anderson, Bruce D.; Gordon, Christopher M. J. Chem. Educ. 2008, 85, 1279.
Alkenes |
Lasers |
Mass Spectrometry |
Quantum Chemistry |
Synthesis |
UV-Vis Spectroscopy
Förster Resonance Energy Transfer and Conformational Stability of Proteins  Katheryn M. Sanchez, Diana E. Schlamadinger, Jonathan E. Gable, and Judy E. Kim
Describes the integration of absorption spectroscopy, fluorescence spectroscopy, and Frster resonance energy transfer (FRET) measurements to probe important topics in protein folding. Comparison of conformational stabilities of cytochrome c measured via two chemical denaturants illustrates important concepts in protein folding and intermolecular interactions.
Sanchez, Katheryn M.; Schlamadinger, Diana E.; Gable, Jonathan E.; Kim, Judy E. J. Chem. Educ. 2008, 85, 1253.
Biophysical Chemistry |
Fluorescence Spectroscopy |
Proteins / Peptides |
Quantum Chemistry |
Resonance Theory |
Spectroscopy |
Thermodynamics |
UV-Vis Spectroscopy
Remedial Mathematics for Quantum Chemistry  Lodewijk Koopman, Natasa Brouwer, André Heck, and Wybren Jan Buma
A remedial program designed to tackle the problem of insufficient mathematical knowledge in a first-year quantum chemistry course provides weekly online assignments to prepare students for upcoming lectures, monitors students' progress, and offers feedback. As a result, mathematical skills improved and students became more involved in lectures.
Koopman, Lodewijk; Brouwer, Natasa; Heck, André Buma, Wybren Jan. J. Chem. Educ. 2008, 85, 1233.
Mathematics / Symbolic Mathematics |
Quantum Chemistry
Examining Quantum Oddities within the Context of Other Major Scientific Theories  Pablo A. Molina
This article presents an epistemological discussion on the conceptual hurdles shared by quantum theory and evolution, gravity, and special relativity, and offers students a logical structure to deal with waveparticle duality, the uncertainty principle, boundary conditions, and the quantization of energy.
Molina, Pablo A. J. Chem. Educ. 2008, 85, 1229.
Quantum Chemistry |
Theoretical Chemistry
Introduction to Quantum Mechanics: A Time-Dependent Perspective (David J. Tannor)  Andrew J. Pounds
This text has three major divisions. Part one focuses on establishing basic concepts, part two examines formal theory and approximation methods, and part threecomprising the bulk of the bookinclude topics such as molecular dynamics, femtosecond spectroscopy, one- and two-photon electronic spectroscopy, and the quantum mechanics of photodissociation.
Pounds, Andrew J. J. Chem. Educ. 2008, 85, 919.
Quantum Chemistry
When One Configuration Is Not Enough  David R. McMillin
For most molecules, molecular orbital theory predicts a ground-state electronic configuration that is useful for rationalizing relative bond lengths, magnetic properties, and so forth. However, when electron correlation is a dominant consideration, invoking configuration interaction provides a better means of analyzing molecular systems through improved wave functions.
McMillin, David R. J. Chem. Educ. 2008, 85, 859.
Coordination Compounds |
Group Theory / Symmetry |
MO Theory |
Quantum Chemistry |
Spectroscopy
Solution of the Schrödinger Equation for a Diatomic Oscillator Using Linear Algebra  Zbigniew L. Gasyna
Proposes a computational experiment in which a linear algebra method is applied to the solution of the Schrdinger equation for a diatomic oscillator. Calculations of the vibrationrotation spectrum for the HCl molecule are presented and the results show excellent agreement with experimental data.
Gasyna, Zbigniew L. J. Chem. Educ. 2008, 85, 845.
Computational Chemistry |
Gases |
IR Spectroscopy |
Quantum Chemistry
Quantum Dots in a Polymer Composite: A Convenient Particle-in-a-Box Laboratory Experiment  Charles V. Rice and Guinevere A. Giffin
Describes a simple laboratory experiment to measure quantum dot size using commercially available quantum dots and a fluorescence spectrophotometer to collect photoluminescence data. Student feedback indicates that this procedure provides a new understanding of quantum mechanics and the particle-in-a-box model.
Rice, Charles V.; Giffin, Guinevere A. J. Chem. Educ. 2008, 85, 842.
Fluorescence Spectroscopy |
Materials Science |
Nanotechnology |
Quantum Chemistry |
Semiconductors |
Spectroscopy |
UV-Vis Spectroscopy
Acid-Catalyzed Enolization of β-Tetralone  Brahmadeo Dewprashad, Anthony Nesturi, and Joel Urena
This experiment allows students to use 1H NMR to compare the rates of substitution of benzylic and non-benzylic a hydrogens of -tetralone and correlate their findings with predictions made by resonance theory.
Dewprashad, Brahmadeo; Nesturi, Anthony; Urena, Joel. J. Chem. Educ. 2008, 85, 829.
Aldehydes / Ketones |
Isotopes |
Mechanisms of Reactions |
NMR Spectroscopy |
Reactive Intermediates |
Resonance Theory |
Synthesis
A Quantum Mechanics Toolkit: Useful Internet Toolkit to Teach Fundamental Concepts of Quantum Mechanics  João P. M. Poiares, Sérgio P. J. Rodrigues, and Jorge M. C. Marques
The Internet toolkit described here provides numerical solutions to the one-dimensional Schrdinger equation for bound-state problems involving realistic potentials. It uses a "black box" Fortran code, which implements the popular discrete-variable representation method, and a graphical user interface developed in Hypertext Preprocessor and JavaScript.
Poiares, João P. M.; Rodrigues, Sérgio P. J.; Marques, Jorge M. C. J. Chem. Educ. 2008, 85, 591.
Computational Chemistry |
Laboratory Computing / Interfacing |
Quantum Chemistry
The Role of Triads in the Evolution of the Periodic Table: Past and Present  Eric Scerri
This article proposes a variant of the Janet or left-step periodic table as a means of introducing periodicity. It also highlights the importance of elements as "basic" rather than "simple" substances and relocates hydrogen among the halogens to give the triad H, F, Cl.
Scerri, Eric. J. Chem. Educ. 2008, 85, 585.
Periodicity / Periodic Table |
Quantum Chemistry |
Theoretical Chemistry
New Potentials for Old: The Darboux Transformation in Quantum Mechanics  Brian Wesley Williams and Tevye C. Celius
The Darboux transformation is reviewed, applied to produce exactly solvable potentials related to the "particle in a box" and the harmonic oscillator, and related to some modern operator based approaches to quantum mechanics.
Williams, Brian Wesley; Celius, Tevye C. J. Chem. Educ. 2008, 85, 576.
Quantum Chemistry |
Theoretical Chemistry
The Harmonic Oscillator with a Gaussian Perturbation: Evaluation of the Integrals and Example Applications  Boyd L. Earl
Derives a general result for the integrals of the Gaussian function over the harmonic oscillator wavefunctions using generating functions. This is then applied to an example problem of a harmonic oscillator with various Gaussian perturbations in order to compare the results of precise numerical solution, the variational method, and perturbation theory.
Earl, Boyd L. J. Chem. Educ. 2008, 85, 453.
Mathematics / Symbolic Mathematics |
Quantum Chemistry |
Spectroscopy
Hund's Rule in Two-Electron Atomic Systems  John E. Harriman
Investigates a model recently proposed in this Journal to explain Hund's rule in which an incorrect prediction occurs because the singlet-state wave function is not orthogonal to the ground-state wave function, as it must be for a variational calculation.
Harriman, John E. J. Chem. Educ. 2008, 85, 451.
Atomic Properties / Structure |
Undergraduate Research |
Theoretical Chemistry |
Quantum Chemistry
Solvatochromism and Barochromism Revisited and Revealed  Satoshi Hirayama and Ronald P. Steer
A simplified treatment of the traditional theory of solvatochromism is presented, used to describe the four main types of dipolar and dispersive physical interactions between solute and solvent, and extended so that it may be used to describe barochromism.
Hirayama, Satoshi; Steer, Ronald P. J. Chem. Educ. 2008, 85, 317.
Molecular Properties / Structure |
Noncovalent Interactions |
Physical Properties |
Quantum Chemistry |
Solutions / Solvents |
Spectroscopy |
UV-Vis Spectroscopy
ATR–FTIR Spectroscopy in the Undergraduate Chemistry Laboratory  Jennifer D. Schuttlefield, Sarah C. Larsen, and Vicki H. Grassian
Discusses the use of attenuated total reflectance-Fourier transform infrared spectroscopy in upper-level physical chemistry laboratories and presents a new experiment involving the adsorption of ions from solution onto oxide particle surfaces that introduces students to surface adsorption, oxide surface chemistry, and environmental interfacial processes.
Schuttlefield, Jennifer D.; Larsen, Sarah C.; Grassian, Vicki H. J. Chem. Educ. 2008, 85, 282.
IR Spectroscopy |
Quantitative Analysis |
Quantum Chemistry |
Surface Science
Physical Chemistry: Thermodynamics (Horia Metiu)
Taylor & Francis, New York, London, 2006. 694 pp. ISBN: 978-0815340911 (paper). $49.95

Physical Chemistry: Statistical Mechanics (Horia Metiu)
Taylor & Francis, New York, London, 2006. 292 pp. ISBN: 978-0815340850 (paper). $44.95

Physical Chemistry: Kinetics (Horia Metiu)
Taylor & Francis, New York, London, 2006. 169 pp. ISBN: 978-0815340898 (paper). $44.95

Physical Chemistry: Quantum Mechanics (Horia Metiu)
Taylor & Francis, New York, London, 2006. 481 pp. ISBN: 978-0815340874 (paper). $44.95

  John Krenos
Metiu has created a significant set of volumes on undergraduate physical chemistry. The integration of Mathematica and Mathcad workbooks into the four texts provides instructors with an attractive new option in teaching.
Krenos, John. J. Chem. Educ. 2008, 85, 206.
Quantum Chemistry |
Statistical Mechanics |
Thermodynamics |
Kinetics
Molecular Models of Leaf Extracts  William F. Coleman
The Featured Molecules this month come from the analysis of leaf extracts by thin-layer chromatography and include the principal constituents of spearmint and peppermint oil.
Coleman, William F. J. Chem. Educ. 2008, 85, 160.
Quantum Chemistry |
Molecular Modeling |
Molecular Properties / Structure
Quantum Chemistry: Restricted Hartree-Fock SCF Calculations Using Microsoft Excel  Taylor R. Page, Cortney A. Boots, and Mark A. Freitag
Programs that facilitate ab initio calculations can relegate the underlying SCF procedure (usually coupled with contracted Gaussian atomic orbital basis sets) to a 'black box.' This paper attempts to rectify this situation with a spreadsheet that contains all the essential elements of far more complicated ab initio calculations, but on the simplest possible molecular system.
Page, Taylor R.; Boots, Cortney A.; Freitag, Mark A. J. Chem. Educ. 2008, 85, 159.
Computational Chemistry |
Mathematics / Symbolic Mathematics |
MO Theory |
Quantum Chemistry |
Theoretical Chemistry
On the Relative Merits of Non-Orthogonal and Orthogonal Valence Bond Methods Illustrated on the Hydrogen Molecule  Celestino Angeli, Renzo Cimiraglia, and Jean-Paul Malrieu
This article presents an alternative approach to the introduction of the valence bond in which valence bond structures are based on orthogonal atomic orbitals. This approach has the advantage of attributing a unique nature to valence bond structures and therefore make their didactic presentation clearer.
Angeli, Celestino; Cimiraglia, Renzo; Malrieu, Jean-Paul. J. Chem. Educ. 2008, 85, 150.
Covalent Bonding |
Molecular Properties / Structure |
Quantum Chemistry |
Theoretical Chemistry |
Valence Bond Theory
Observation and Analysis of N2O Rotation–Vibration Spectra  Mark S. Bryant, Scott W. Reeve, and William A. Burns
The linear molecule N2O is presented as an alternative gas-phase species for the ubiquitous undergraduate physical chemistry rotationvibration spectroscopy experiment.
Bryant, Mark S.; Reeve, Scott W.; Burns, William A. J. Chem. Educ. 2008, 85, 121.
Gases |
IR Spectroscopy |
Quantum Chemistry
Extensions of a Basic Laboratory Experiment: [4+2] and [2+2] Cycloadditions  Hazem Y. Amarne, Alex D. Bain, Karen Neumann, and Paul M. Zelisko
Describes an extended third-year undergraduate chemistry laboratory exercise in which a number of techniques and concepts are applied to the photochemical and thermal cycloadditions of -nitrostyrene and 2,3-dimethylbutadiene. The exercises include synthesis, NMR spectroscopy, and computer-based molecular modeling.
Amarne, Hazem Y.; Bain, Alex D.; Neumann, Karen; Zelisko, Paul M. J. Chem. Educ. 2008, 85, 104.
Alkenes |
Conformational Analysis |
MO Theory |
NMR Spectroscopy |
Quantum Chemistry |
Spectroscopy
Six Pillars of Organic Chemistry  Joseph J. Mullins
This article focuses on a core set of conceptselectronegativity, polar covalent bonding, inductive and steric effects, resonance, and aromaticitythe proper application of which can explain and predict a wide variety of chemical, physical, and biological properties of molecules and conceptually unite important features of general, organic, and biochemistry.
Mullins, Joseph J. J. Chem. Educ. 2008, 85, 83.
Bioorganic Chemistry |
Covalent Bonding |
Hydrogen Bonding |
Mechanisms of Reactions |
Periodicity / Periodic Table |
Reactive Intermediates |
Resonance Theory
Predicting the Shifts of Absorption Maxima of Azulene Derivatives Using Molecular Modeling and ZINDO CI Calculations of UV–Vis Spectra  Wyona C. Patalinghug, Maharlika Chang, and Joanne Solis
Computational semiempirical methods using ZINDO CI are used to model azulene and azulene derivatives and to calculate their UVvis spectra. The calculated spectra are used to show the trends in absorption band shifts upon addition of electron-donating or electron-withdrawing groups at various carbon positions in azulene.
Patalinghug, Wyona C.; Chang, Maharlika; Solis, Joanne. J. Chem. Educ. 2007, 84, 1945.
Aromatic Compounds |
Computational Chemistry |
MO Theory |
Molecular Modeling |
Quantum Chemistry |
UV-Vis Spectroscopy
Exploring Orthonormal Functions  Theresa Julia Zielinski
In this document students explore orthonormal functions using particle-in-a-box wave functions. The particle-in-a-box wave functions are also used for fitting a linear combination of these functions to a target function. Students compare the quality of the fit between the target function and the linear combination of particle-in-a-box functions and calculate standard deviations.
Zielinski, Theresa Julia. J. Chem. Educ. 2007, 84, 1888.
Chemometrics |
Mathematics / Symbolic Mathematics |
Quantum Chemistry
Graphing Orbitals in Three Dimensions with Rotatable Density Plots  Louis Kijewski
Explains the procedures for using Maple to produce three dimensional, rotatable plots of the probability densities of wave functions for 1s, 2p, and 3d hydrogen orbitals.
Kijewski, Louis. J. Chem. Educ. 2007, 84, 1887.
Mathematics / Symbolic Mathematics |
Quantum Chemistry
Construction of the Electronic Angular Wave Functions and Probability Distributions of the Hydrogen Atom   Thomas S. Kuntzleman, Mark Ellison, and John Tippin
This Mathcad document allows students to explore the characteristics of the components of the angular electronic wave function of the hydrogen atom.
Kuntzleman, Thomas S.; Ellison, Mark; Tippin, John. J. Chem. Educ. 2007, 84, 1886.
Chemometrics |
Mathematics / Symbolic Mathematics |
Quantum Chemistry
Why the Particle-in-a-Box Model Works Well for Cyanine Dyes but Not for Conjugated Polyenes  Jochen Autschbach
The results of this investigation explain the success of the particle-in-a-box in modeling absorption wavelengths of conjugated delocalized chains with small bond-length alternation such as cyanine dyes.
Autschbach, Jochen. J. Chem. Educ. 2007, 84, 1840.
Dyes / Pigments |
MO Theory |
Physical Properties |
Quantum Chemistry |
Spectroscopy |
UV-Vis Spectroscopy
Computational Chemistry Using Modern Electronic Structure Methods  Stephen Bell, Trevor J. Dines, Babur Z. Chowdhry, and Robert Withnall
Provides a concise introduction to quantum methods for molecular modeling and the calculation of molecular properties, including molecular geometries and spectroscopic properties that are very close to experimental data.
Bell, Stephen; Dines, Trevor J.; Chowdhry, Babur Z.; Withnall, Robert;. J. Chem. Educ. 2007, 84, 1364.
Computational Chemistry |
MO Theory |
Molecular Modeling |
Quantum Chemistry |
Spectroscopy |
Theoretical Chemistry
Teaching the Rovibronic Spectroscopy of Molecular Iodine  J. Charles Williamson
A review of articles from the pedagogical literature reveals surprising variability in reported X-state and B-state potential parameters derived from molecular iodine absorbance and fluorescence spectra. The variation is a result of errors in spectral interpretation and analysis, and this article clarifies the correct methods for treating the data.
Williamson, J. Charles. J. Chem. Educ. 2007, 84, 1355.
Fluorescence Spectroscopy |
Gases |
Lasers |
Molecular Properties / Structure |
Photochemistry |
Quantum Chemistry |
Spectroscopy |
UV-Vis Spectroscopy
Introducing the Practical Aspects of Computational Chemistry to Undergraduate Chemistry Students  Jason K. Pearson
Presents a laboratory exercise in which students use traditional second-year concepts such as the rigid rotor and harmonic oscillator approximations in conjunction with Gaussian 03 to reinforce practical aspects of computational chemistry.
Pearson, Jason K. J. Chem. Educ. 2007, 84, 1323.
Computational Chemistry |
MO Theory |
Quantum Chemistry |
Theoretical Chemistry
Particle-in-a-Box Dynamics  David M. Hanson and Theresa Julia Zielinski
This SymMath activity provides a simple example of a quantum mechanical description of electron or exciton motion designed for use in juniorsenior level quantum chemistry courses.
Hanson, David M.; Zielinski, Theresa Julia. J. Chem. Educ. 2007, 84, 1232.
Mathematics / Symbolic Mathematics |
Quantum Chemistry |
Theoretical Chemistry
Exploring the Harmonic Oscillator Wave Functions  Theresa Julia Zielinski
The goal of this document is to have students explore the solutions to the quantum mechanical harmonic oscillator Schrdinger equation by examining the exponential component, generating the various Hermite polynomials, and then creating the final HO wave functions as a product of a normalization factor, the exponential component, and a Hermite polynomial.
Zielinski, Theresa Julia. J. Chem. Educ. 2007, 84, 1232.
Chemometrics |
Mathematics / Symbolic Mathematics |
Quantum Chemistry
Construction of the Electronic Radial Wave Functions and Probability Distributions of Hydrogen-like Systems  Thomas S. Kuntzleman
This Mathcad document allows users to explore the characteristics of the components of the radial electronic wave function of the hydrogen atom.
Kuntzleman, Thomas S. J. Chem. Educ. 2007, 84, 1231.
Chemometrics |
Mathematics / Symbolic Mathematics |
Quantum Chemistry
Calculating Interaction Energies Using First Principle Theories: Consideration of Basis Set Superposition Error and Fragment Relaxation  J. Phillip Bowen, Jennifer B. Sorensen, and Karl N. Kirschner
With the methanolwater complex as a model, this articles demonstrates how to calculate an interaction energy using four methods fundamental to ab initio theory.
Bowen, J. Phillip, Sorensen, Jennifer B., Karl N. Kirschner. J. Chem. Educ. 2007, 84, 1225.
Computational Chemistry |
Hydrogen Bonding |
Molecular Modeling |
Quantum Chemistry |
Theoretical Chemistry
The Mechanism of Covalent Bonding: Analysis within the Hückel Model of Electronic Structure  Sture Nordholm, Andreas Bäck, and George B. Bacskay
Hckel molecular orbital theory is shown to be uniquely useful in understanding and interpreting the mechanism of covalent bonding. Using the Hckel model it can be demonstrated that the dynamical character of the molecular orbitals is related simultaneously to the covalent bonding mechanism and to the degree of delocalization of the electron dynamics.
Nordholm, Sture; Bäck, Andreas; Bacskay, George B. J. Chem. Educ. 2007, 84, 1201.
Covalent Bonding |
MO Theory |
Quantum Chemistry |
Theoretical Chemistry
The Inversion Potential of Ammonia: An Intrinsic Reaction Coordinate Calculation for Student Investigation  Arthur M. Halpern, B. R. Ramachandran, and Eric D. Glendening
A computationalexperimental project is described in which upper-level students construct the double minimum inversion potential for ammonia from intrinsic reaction coordinate calculations using ab initio methods.
Halpern, Arthur M.; Ramachandran, B. R.; Glendening, Eric D. J. Chem. Educ. 2007, 84, 1067.
Computational Chemistry |
Molecular Modeling |
Molecular Properties / Structure |
Quantum Chemistry
Getting the Weights of Lewis Structures out of Hückel Theory: Hückel–Lewis Configuration Interaction (HL-CI)  Stéphane Humbel
A method to obtain the weights of Lewis structures from Hckel calculations is presented and tested against established ab initio methods.
Humbel, Stéphane. J. Chem. Educ. 2007, 84, 1056.
Computational Chemistry |
Lewis Structures |
Theoretical Chemistry |
Quantum Chemistry |
Resonance Theory |
Valence Bond Theory
The Quantum in Chemistry, An Experimentalist's View (Roger Grinter)  Matthew F. Tuchler
The Quantum in Chemistry, An Experimentalists View is a pleasure to read and that deserves a place on the shelf of any physical chemist with an interest in quantum mechanics.
Tuchler, Matthew F. J. Chem. Educ. 2007, 84, 935.
Molecular Modeling |
Quantum Chemistry |
Thermodynamics
J. Chem. Educ. 2004, 81, 596–604  Anne Lewis, John A. Bumpus, Donald G. Truhlar, and Christopher J. Cramer
Correction to an earlier published article.
Lewis, Anne; Bumpus, John A.; Truhlar, Donald G.; Cramer, Christopher J. J. Chem. Educ. 2007, 84, 934.
Computational Chemistry |
Electrochemistry |
Oxidation / Reduction |
Molecular Modeling |
Quantum Chemistry
The Weakest Link: Bonding between Helium Atoms  Lawrence L. Lohr and S. M. Blinder
Van der Waals attraction can lead to the formation of weakly-bound, diatomic molecules of helium stable at temperatures in the millikelvin range. Quantum-mechanical computations confirm that the HeHe bond is the weakest known; with an average internuclear distance computed to exceed 50 , He2 is also the largest known diatomic molecule.
Lohr, Lawrence L.; Blinder, S. M. J. Chem. Educ. 2007, 84, 860.
Atomic Properties / Structure |
Computational Chemistry |
Covalent Bonding |
MO Theory |
Molecular Properties / Structure |
Noncovalent Interactions |
Quantum Chemistry |
Theoretical Chemistry
The Concept of Resonance  Donald G. Truhlar
Responds to a recent suggestion that "resonance," as in valence bond theory, should be relabeled "delocalization" by demonstrating that these are different concepts.
Truhlar, Donald G. J. Chem. Educ. 2007, 84, 781.
Covalent Bonding |
Ionic Bonding |
Metallic Bonding |
Molecular Properties / Structure |
Quantum Chemistry
Aromatic Bagels: An Edible Resonance Analogy  Shirley Lin
Describes a classroom demonstration involving the use of a bagel and cream cheese as an analogy for benzene that emphasizes the deficiencies of using a single Lewis structure to describe this structure.
Lin, Shirley. J. Chem. Educ. 2007, 84, 779.
Aromatic Compounds |
Lewis Structures |
Resonance Theory |
Molecular Properties / Structure
A Variational Monte Carlo Approach to Atomic Structure  Stephen L. Davis
A simple version of the variational Monte Carlo method is used to explicate several features of many electron atoms, including electron shielding in the ground state of helium, singlettriplet splitting in the first excited state of helium, the difference in 2s and 2p penetration in lithium, and the trends in ionization energies for Be, Be+, and Be2+.
Davis, Stephen L. J. Chem. Educ. 2007, 84, 711.
Atomic Properties / Structure |
Quantum Chemistry
High-Resolution Vibration–Rotation Spectroscopy of CO2: Understanding the Boltzmann Distribution  Karen J. Castle
In this undergraduate physical chemistry laboratory experiment, students acquire a high-resolution infrared absorption spectrum of carbon dioxide and use their data to show that the rotationalvibrational state populations follow a Boltzmann distribution.
Castle, Karen J. J. Chem. Educ. 2007, 84, 459.
Gases |
IR Spectroscopy |
Lasers |
Quantum Chemistry |
Statistical Mechanics
Hund's Multiplicity Rule Revisited  Frank Rioux
The purpose of this article is to present a relatively simple quantum mechanical model for Hund's multiplicity rule that is accessible to undergraduate audiences and consistent with conclusions based on high-level quantum mechanical calculations.
Rioux, Frank. J. Chem. Educ. 2007, 84, 358.
Atomic Properties / Structure |
Quantum Chemistry |
Theoretical Chemistry
Electronic Structure Principles and Aromaticity  P. K. Chattaraj, U. Sarkar, and D. R. Roy
Electronic structure principles dictate that aromatic molecules are associated with low energy, polarizability, and electrophilicity but high hardness values, while antiaromatic molecules possess the opposite characteristics. These relationships are demonstrated through B3LYP/6-311G** calculations on benzene and cyclobutadiene.
Chattaraj, P. K.; Sarkar, U.; Roy, D. R. J. Chem. Educ. 2007, 84, 354.
Aromatic Compounds |
Molecular Properties / Structure |
Quantitative Analysis |
Theoretical Chemistry |
Alkenes |
Quantum Chemistry
Finding Molecular Vibrational Frequencies from HCl to SO2  Franklin M. C. Chen and Theresa Julia Zielinski
This Mathcad worksheet is intended to help students learn about finding molecular vibrational frequencies through normal mode analysis and numerical solutions for a simple molecule, such as HCl, and more complicated molecules, such as CO2 and SO2.
Chen, Franklin M. C.; Zielinski, Theresa Julia. J. Chem. Educ. 2006, 83, 1726.
Chemometrics |
Group Theory / Symmetry |
Quantum Chemistry |
Mathematics / Symbolic Mathematics
Symbolic Math Approach To Solve Particle-in-the-Box and H-Atom Problems  Todd M. Hamilton
In this assignment, students solve the Schrdinger equation for the hydrogen atom symbolically using Mathcad's derivatives feature, prove that the radial part of the wave function is normalized, and explore the concept of an orbital.
Hamilton, Todd M. J. Chem. Educ. 2006, 83, 1726.
Mathematics / Symbolic Mathematics |
Quantum Chemistry
Entropy and the Shelf Model: A Quantum Physical Approach to a Physical Property  Arnd H. Jungermann
A quantum physical approach relying on energy quantization leads to three simple rules which are the key to understanding the physical property described by molar entropy values.
Jungermann, Arnd H. J. Chem. Educ. 2006, 83, 1686.
Alcohols |
Alkanes / Cycloalkanes |
Carboxylic Acids |
Covalent Bonding |
Ionic Bonding |
Physical Properties |
Quantum Chemistry |
Thermodynamics
More on the Nature of Resonance  Robert C. Kerber
The author continues to find the use of delocalization preferable to resonance.
Kerber, Robert C. . J. Chem. Educ. 2006, 83, 1291.
Aromatic Compounds |
Covalent Bonding |
Molecular Properties / Structure |
Resonance Theory |
Nomenclature / Units / Symbols
More on the Nature of Resonance  William B. Jensen
Supplements a recent article on the interpretation of resonance theory with three additional observationsone historical and two conceptual.
Jensen, William B. J. Chem. Educ. 2006, 83, 1290.
Aromatic Compounds |
Covalent Bonding |
Molecular Properties / Structure |
Nomenclature / Units / Symbols |
Resonance Theory
A Novel Exploration of the Hartree–Fock Homolytic Bond Dissociation Problem in the Hydrogen Molecule by Means of Electron Localization Measures  Eduard Matito, Miquel Duran, and Miquel Solà
Provides new insight into the restricted HartreeFock (HF) method of homolytic bond dissociation by using localization and delocalization indices defined in the framework of the atoms-in-molecules theory to analyze homolytic bond dissociation in the hydrogen molecule.
Matito, Eduard; Duran, Miquel; Solà, Miquel. J. Chem. Educ. 2006, 83, 1243.
Computational Chemistry |
Learning Theories |
Lewis Structures |
Molecular Properties / Structure |
Quantum Chemistry |
Theoretical Chemistry
Do the Series in the Hydrogen Atom Spectrum Ever Overlap?  David W. Ball
Addresses the question, do the series in the hydrogen atom spectrum ever overlap?
Ball, David W. J. Chem. Educ. 2006, 83, 883.
Atomic Properties / Structure |
Quantum Chemistry |
Spectroscopy |
Atomic Spectroscopy
Computational Quantum Chemistry: A Reliable Tool in the Understanding of Gas-Phase Reactions  Annia Galano, J. Raúl Alvarez-Idaboy, and Annik Vivier-Bunge
The goal of this work is to show that computational quantum chemistry is a powerful tool for understanding real-world chemical problems. Several examples of gas-phase reaction kinetics are described.
Galano, Annia; Alvarez-Idaboy, J. Raúl; Vivier-Bunge, Annik. J. Chem. Educ. 2006, 83, 481.
Applications of Chemistry |
Atmospheric Chemistry |
Computational Chemistry |
Kinetic-Molecular Theory |
Kinetics |
Mechanisms of Reactions |
Quantum Chemistry |
Theoretical Chemistry
The Configuration Interaction Expansion Is the Exact Solution of the Electronic Schrödinger Equation  José A. Sordo
It is demonstrated that the configuration interaction method provides the exact solution of the time-independent Schrdinger equation within BornOppenheimer approximation and neglecting relativistic effects.
Sordo, José A. J. Chem. Educ. 2006, 83, 480.
Computational Chemistry |
MO Theory |
Quantum Chemistry |
Theoretical Chemistry
Why the Lower-Energy Term of Singlet Dioxygen Has a Doubly Occupied π* Orbital  Terry S. Carlton
The singlet term of dioxygen with one doubly occupied p* orbital has lower energy than the singlet term with two singly occupied p* orbitals even though single occupancy is favored in the aufbau of atoms. A simple physical explanation based on orbital angular momentum explains this double occupancy.
Carlton, Terry S. J. Chem. Educ. 2006, 83, 477.
MO Theory |
Quantum Chemistry
Probing the Orbital Energy of an Electron in an Atom  James L. Bills
This article answers an appeal for simple theoretical interpretations of atomic properties. A theoretical snapshot of an atom, showing the screened nuclear charge and the electron to be ionized at its radius of zero kinetic energy, enables anyone to approximate its ionization energy.
Bills, James L. J. Chem. Educ. 2006, 83, 473.
Atomic Properties / Structure |
Main-Group Elements |
Periodicity / Periodic Table |
Physical Properties |
Quantum Chemistry |
Theoretical Chemistry
The Old Quantum Theory for H2+: Some Chemical Implications  Stephen K. Knudson
The "old quantum theory" generates eigenvalues dependent entirely on the properties of classical orbits. Application of these ideas to diatomic molecules with one electron, such as H2+, is less successful than the corresponding application to one-electron atoms. Nonetheless, useful insight can be gleaned both from the successes and from the deficiencies of the application.
Knudson, Stephen K. J. Chem. Educ. 2006, 83, 464.
Covalent Bonding |
Ionic Bonding |
Molecular Properties / Structure |
Physical Properties |
Quantum Chemistry |
Theoretical Chemistry
On the Solution of the Quantum Rigid Rotor  Cory C. Pye
In the solution to the quantum rigid rotor problem, the divergence of the series solution to Legendre's equation at z = 1 is typically presented without proof. In addition, the relationship between Legendre's equation and the associated Legendre's equation is seldom explored in depth. This article explores these issues in detail.
Pye, Cory C. J. Chem. Educ. 2006, 83, 460.
Mathematics / Symbolic Mathematics |
Quantum Chemistry
Study of an AB System within the 1H NMR Spectrum of a Maleamic Acid: Application of Chemical Exchange between Acid–Base Conjugates  Pierre Fellman, Alain Gevertz, and Christine Cordier
The 1H NMR spectrum of the system of two coupled protons shows two dissymmetric doublets; the frequency and intensity of the four lines are defined by calculations in the field of quantum chemistry. This article presents an experimental verification of these results employing two vicinal olefinic protons.
Fellman, Pierre; Gevertz, Alain; Cordier, Christine. J. Chem. Educ. 2006, 83, 432.
Acids / Bases |
Alkenes |
Fourier Transform Techniques |
Molecular Mechanics / Dynamics |
NMR Spectroscopy |
Quantum Chemistry |
Spectroscopy
Fine-Structure Measurements of Oxygen A Band Absorbance for Estimating the Thermodynamic Average Temperature of the Earth's Atmosphere. An Experiment in Physical and Environmental Chemistry  M. L. Myrick, A. E. Greer, A. Nieuwland, R. J. Priore, J. Scaffidi, Danielle Andreatta, and Paula Colavita
The rotational fine structure observable in a forbidden electronic absorbance of diatomic oxygen in the earth's atmosphere can be observed as a series of minima in the solar spectrum near 762 nm wavelength. The relative intensities of these rotational fine-structure lines can be used quantitatively to estimate the average temperature of the atmosphere.
Myrick, M. L.; Greer, A. E.; Nieuwland, A.; Priore, R. J.; Scaffidi, J.; Andreatta, Danielle; Colavita, Paula. J. Chem. Educ. 2006, 83, 263.
Applications of Chemistry |
Atmospheric Chemistry |
Gases |
Molecular Properties / Structure |
Quantum Chemistry |
UV-Vis Spectroscopy
If It's Resonance, What Is Resonating?  Robert C. Kerber
This article reviews the origin of the terminology associated with the use of more than one Lewis-type structure to describe delocalized bonding in molecules and how the original usage has evolved to reduce confusion
Kerber, Robert C. . J. Chem. Educ. 2006, 83, 223.
Aromatic Compounds |
Covalent Bonding |
Molecular Properties / Structure |
Nomenclature / Units / Symbols |
Resonance Theory
The H-Atom and the Golden Ratio: A Possible Link  Vladimir M. Petruševski
Considers a possible link between the hydrogen atom and the golden ratio.
Petruševski, Vladimir M. J. Chem. Educ. 2006, 83, 40.
Atomic Properties / Structure |
Quantum Chemistry |
Mathematics / Symbolic Mathematics
Quantum States of Atoms and Molecules  David M. Hanson, Theresa Julia Zielinski, Erica Harvey, and Robert Sweeney
Quantum States of Atoms and Molecules is an introduction to quantum mechanics as it relates to spectroscopy, the electronic structure of atoms and molecules, and molecular properties. A digital, living textbook, it provides opportunities for students to develop skills in information processing, critical thinking, analytical reasoning, and problem solving.
Hanson, David; Zielinski, Theresa Julia; Harvey, Erica; Sweeney, Robert. J. Chem. Educ. 2005, 82, 1880.
Mathematics / Symbolic Mathematics |
MO Theory |
Quantum Chemistry |
Spectroscopy
Determination of the Rotational Barrier in Ethane by Vibrational Spectroscopy and Statistical Thermodynamics  Gianfranco Ercolani
The finite-difference boundary-value method is used to determine, in combination with vibrational spectroscopy and statistical thermodynamics, the torsional potential in ethane.
Ercolani, Gianfranco. J. Chem. Educ. 2005, 82, 1703.
IR Spectroscopy |
Molecular Properties / Structure |
Quantum Chemistry |
Statistical Mechanics |
Alkanes / Cycloalkanes |
Conformational Analysis |
Heat Capacity |
Thermodynamics
Quantum Dots: An Experiment for Physical or Materials Chemistry  L. D. Winkler, J. F. Arceo, W. C. Hughes, B. A. DeGraff, and B. H. Augustine
An experiment involving the synthesis and optical characterization of nanoparticles of the semiconductor CdS is described. The synthesis is considerably less hazardous than other protocols as solvents, reaction conditions, and reagents are all suitable for undergraduate use.
Winkler, L. D.; Arceo, J. F.; Hughes, W. C.; DeGraff, B. A.; Augustine, B. H. J. Chem. Educ. 2005, 82, 1700.
Nanotechnology |
Photochemistry |
Fluorescence Spectroscopy |
Materials Science |
Quantum Chemistry |
Semiconductors |
Solid State Chemistry
The Physics Teacher: Black Boxes, Frozen Lakes, and What = mc2?  Roy W. Clark
Describes articles from on The Physics Teacher the dangers of black boxes, the puzzle of a frozen lake, and the assertion that mass cannot be converted into energy.
Clark, Roy W. J. Chem. Educ. 2005, 82, 1611.
Laboratory Computing / Interfacing |
Quantum Chemistry |
Thermodynamics
Einstein Revisited  Leonard Fine
Examines Einstein's contributions to chemistry, particularly his work on the photoelectric effect, molecular dimensions, and Brownian motion.
Fine, Leonard. J. Chem. Educ. 2005, 82, 1601.
Quantum Chemistry |
Kinetic-Molecular Theory
It Was a Very Good Year  John W. Moore
In this issue, JCE celebrates the centennial of Einsteins annus mirabilismiraculous yearwith papers about Einstein, E = mc2, Brownian motion, relativistic effects on the properties of heavy main-group elements, and quantum dots.
Moore, John W. J. Chem. Educ. 2005, 82, 1591.
Quantum Chemistry
Quantal Density Functional Theory (Viraht Sahni)  Lou Massa
This book describes quantum chemistry in terms of classical force fields, gives a new physical understanding of density functional theory in terms of the various classical fields present in a quantum chemical system, and provides a new computational scheme for electronic structure calculations.
Massa, Lou. J. Chem. Educ. 2005, 82, 1476.
Quantum Chemistry |
Theoretical Chemistry
Self-Consistent Field Calculations on Atoms Using Excel  Gary G. Hoffman
This article is aimed at teachers of physical chemistry. An Excel spreadsheet is described that allows the student to perform self-consistent field calculations on the helium atom with relatively little effort, relegating to the spreadsheet program the complications associated with the numerical techniques needed for this task. At the same time, the student is directly involved in the calculations. This allows the student to see how the computation progresses and how the several parameters influence the computation. The spreadsheet can readily be extended to use more complicated techniques and to analyze larger and more complex atoms.
Hoffman, Gary G. J. Chem. Educ. 2005, 82, 1418.
Atomic Properties / Structure |
Computational Chemistry |
Quantum Chemistry |
Theoretical Chemistry
A Model for the Chemical Bond; J. Chem. Educ. 2004, 81, 427-435  Valerio Magnasco
Corrections to "A Model for the Chemical Bond," J. Chem. Educ. 2004, 81, 427-435.
Magnasco, Valerio. J. Chem. Educ. 2005, 82, 1311.
MO Theory |
Molecular Properties / Structure |
Quantum Chemistry |
Covalent Bonding
Single-Slit Diffraction and the Uncertainty Principle  Frank Rioux
This short article emphasizes that a consideration of diffraction phenomena is an excellent way to illustrate the uncertainty principle. Or, it could also be claimed that diffraction has a simple quantum mechanical interpretation based on the uncertainty principle and the Fourier transform between position and momentum space.
Rioux, Frank. J. Chem. Educ. 2005, 82, 1210.
Computational Chemistry |
Mathematics / Symbolic Mathematics |
Quantum Chemistry |
Theoretical Chemistry
Some Observations on Molecular Orbital Theory  James F. Harrison and Daniel B. Lawson
The authors show, according to molecular orbital theory, why molecular orbital energies are not equally spaced above and below their constituent atomic orbital energies. Also, comments are made describing MO theory's ability to predict experimental properties such as bond length, dissociation energy, and the theory's incorrect ordering of the low-lying electronic states of C2.
Harrison, James F.; Lawson, Daniel B. J. Chem. Educ. 2005, 82, 1205.
Computational Chemistry |
Covalent Bonding |
Mathematics / Symbolic Mathematics |
MO Theory |
Molecular Modeling |
Quantum Chemistry |
Theoretical Chemistry
Exploring the Uncertainty Principle  Franklin M. C. Chen
This Mathcad worksheet uses two Gaussian functions to guide students as they explore the uncertainty principle. The standard deviations of Gaussian functions provide convenient measures of position operator uncertainty. Students are asked to build a linear combination of orthogonal particle-in-a-box eigenfunctions to represent Gaussian functions. The document permits students to discover that a Gaussian function with smaller standard deviation requires more eigenfunctions in its expansion than a Gaussian function with a larger standard deviation.
Chen, Franklin M. C. J. Chem. Educ. 2005, 82, 1101.
Quantum Chemistry |
Mathematics / Symbolic Mathematics
Symbolic Mathematics Documents Large and Small  Theresa Julia Zielinski
The SymMath DLib collection consists of learning objects. Each symbolic mathematics document presents a fully developed presentation of a topic with clearly articulated goals and objectives that focus student learning. Students interactively manipulate mathematical segments, read explanations, complete exercises, interpret plots, create animations, and complete mastery learning projects. Any SymMath document that presents a complete topic be it small or large is appropriate for the collection.
Zielinski, Theresa Julia. J. Chem. Educ. 2005, 82, 1099.
Chemometrics |
Mathematics / Symbolic Mathematics |
Phases / Phase Transitions / Diagrams |
Quantum Chemistry |
Spectroscopy |
Thermodynamics
Fundamentals of Quantum Chemistry (Complementary Science Series), Second Edition (James E. House)  Matthew F. Tuchler
This is a fine book if you are looking for an understandable treatment of the fundamental math of quantum mechanics and its application to select, relatively simple, standard problems in quantum mechanics. The derivations presented are clear, intelligent, and thorough.
Tuchler, Matthew F. J. Chem. Educ. 2005, 82, 1002.
Quantum Chemistry |
Computational Chemistry
The Chemical Bond: A Fundamental Quantum–Mechanical Picture (Springer Series in Chemical Physics) (Tadamassa Shida)  Andrew J. Pounds
Students starting graduate studies in quantum chemistry sometimes recognize that the gap between what they learned in junior level physical chemistry and what they are expected to know before taking a graduate quantum mechanics course is large. Shidas book, The Chemical Bond: A Fundamental Quantum-Mechanical Picture, fills some of these gaps. Its preface states, this book is aimed at readers who have finished a beginning course in quantum chemistry and wish to advance a step further. This is a fair assessment of this small, tightly packed, text.
Pounds, Andrew J. J. Chem. Educ. 2005, 82, 1000.
Quantum Chemistry
Kmonodim, a Program for the Numerical Solution of the One-Dimensional Schödinger Equation  Celestino Angeli, Stefano Borini, and Renzo Cimiraglia
A simple algorithm for the numerical solution of the Schrdinger equation for a one-dimensional problem with a generic potential and its practical implementation in a computer program (called Kmonodim) is presented. This approach allows the study of bound states and can be used in a laboratory course of quantum chemistry to study simple model problems or real systems for which analytical solutions cannot be obtained.
Angeli, Celestino; Borini, Stefano; Cimiraglia, Renzo. J. Chem. Educ. 2005, 82, 795.
Quantitative Analysis |
Computational Chemistry |
Quantum Chemistry |
Theoretical Chemistry
Electrochemical Fabrication of Metallic Quantum Wires  Nongjian Tao
As materials shrink in size, quantum effects become increasingly important. One such phenomenon is conductance quantization in metal nanowires. These nanowires can be fabricated using relatively simple electrodeposition and etching methods, and the quantum phenomenon can be observed and studied in water or electrolytes at room temperature.
Tao, Nongjian. J. Chem. Educ. 2005, 82, 720.
Quantum Chemistry |
Nanotechnology |
Electrochemistry
Electron Tunneling, a Quantum Probe for the Quantum World of Nanotechnology  K. W. Hipps and L. Scudiero
Key events and concepts in the development of tunneling spectroscopy, especially in the context of the scanning tunneling microscope, are reviewed. Focus is placed on the single-molecule spectroscopy of adsorbates on surfaces. Examples of molecular images with sub-molecular resolution are provided. Molecular electronic spectra obtained in the STM are displayed and contrasted with results from techniques requiring large numbers of molecules.
Hipps, K. W.; Scudiero, L. J. Chem. Educ. 2005, 82, 704.
Materials Science |
Molecular Properties / Structure |
Nanotechnology |
Surface Science |
Quantum Chemistry |
Electrochemistry
Comments on Purser's Article: "Lewis Structures are Models for Predicting Molecular Structure, Not Electronic Structure"   Gordon H. Purser
Weinhold makes four major criticisms of my article. I shall address each of these criticisms.
Purser, Gordon H. J. Chem. Educ. 2005, 82, 528.
Molecular Properties / Structure |
Lewis Structures |
Resonance Theory |
MO Theory
Comments on Purser's Article: "Lewis Structures are Models for Predicting Molecular Structure, Not Electronic Structure"  Frank Weinhold
Some time ago in this Journal, Purser expressed strong views on the proper teaching of Lewis structures, as summarized in the quoted title. Because his criticisms are based on substantial factual misrepresentations and errors, it seemed desirable to call attention to a few of the conspicuous misstatements in order that readers may judge the opinions and conclusions from a more informed perspective.
Weinhold, Frank. J. Chem. Educ. 2005, 82, 527.
Molecular Properties / Structure |
Lewis Structures |
Resonance Theory |
MO Theory
Introduction to Quantum Mechanics: in Chemistry, Material Science, and Biology (S. M. Blinder)  Kevin M. Dunn
In Introduction to Quantum Mechanics S. M. Blinder, professor emeritus at the University of Michigan, lays out the machinery of quantum mechanics for the advanced undergraduate or beginning graduate student. The book is intended as a less weighty text for one semester of physical chemistry or for a stand-alone course. While pitched to students of chemistry, it would be of interest to those in materials science, molecular biology, earth sciences, and physics, as well. In addition to the material commonly covered in a college-level introduction, Blinder has included a thorough discussion of metaphysical questions that dominate literature for the lay public but which are generally slighted in college textbooks.
Dunn, Kevin M. J. Chem. Educ. 2005, 82, 383.
Biophysical Chemistry |
Materials Science |
Quantum Chemistry
The Meaning of d-Orbital Labels  Guy Ashkenazi
Orbital labels are the angular part of the wave function, expressed in Cartesian coordinates. The mathematical relation between the labels and the shapes of the orbitals is discussed.
Ashkenazi, Guy. J. Chem. Educ. 2005, 82, 323.
Atomic Properties / Structure |
Transition Elements |
Quantum Chemistry
Where Should the Nuclei Be Located?  Ying Liu and Yue Liu
The positions of nuclei in orbital representations are discussed. Some misleading representations in the scientific literature are highlighted and more realistic diagrams are presented.
Liu, Ying; Liu, Yue. J. Chem. Educ. 2005, 82, 320.
Covalent Bonding |
MO Theory |
Molecular Properties / Structure |
Quantum Chemistry
Learning Molecular Geometry and Symmetry through Quantum Computations and Mathcad Exercises  Franklin M. C. Chen
This Mathcad template is intended to help students learn about molecular geometry and symmetry through calculations based on the coordinate data that are generated from quantum computation software such as HyperChem. In working with molecular linear transformations through the documents hands-on exercises, students will learn about fundamental properties of quantum and symmetry operators. By using a series of exercises, students study the mathematics required to perform symmetry operations such as rotation and reflection through a mirror plane. They then apply these techniques by performing the symmetry operations on water, ammonia, methane, and benzene.
Chen, Franklin M. C. J. Chem. Educ. 2005, 82, 174.
Mathematics / Symbolic Mathematics |
Quantum Chemistry
A Simple Reduction Process for the Normal Vibrational Modes Occurring in Linear Molecules  William McInerny
The students in molecular spectroscopy courses are often required to determine the permitted normal vibrations for linear molecules that belong to the groups C8? and D8h. The reducible group representations generated by the use of Cartesian coordinates can be reduced by the use of a simple algebraic process applied to the group representations. The method relies on the linear independence of the cosines of integral multiples of the rotation angle j. The systems of linear equations that arise can be solved readily by hand calculations, even in the most general cases.
McInerny, William. J. Chem. Educ. 2005, 82, 140.
Computational Chemistry |
Group Theory / Symmetry |
Mathematics / Symbolic Mathematics |
Quantum Chemistry |
Theoretical Chemistry
Quantum Mechanics: A Conceptual Approach (Hendrik F. Hameka)  Matthew F. Tuchler
While quantum mechanics is the foundation upon which much of the vocabulary of chemistry is based, one does not need to know quantum mechanics and all of its subtleties in order to use this vocabulary. Many chemists, however, are interested in learning more about the subject and the preface to Quantum Mechanics: A Conceptual Approach suggests that they are included in the target group for the text. All that is needed is an introductory background in mathematics and physics and the author promises to provide the rest.
Tuchler, Matthew F. J. Chem. Educ. 2005, 82, 41.
Quantum Chemistry
Heat, Work, and Entropy: A Molecular Level Illustration  Jeffrey A. Draves
This worksheet is intended to help students understand the difference between heat and work at the molecular level and to appreciate the proper use of the term (dis)order when applied to entropy. The worksheet makes use of quantum mechanics, statistical mechanics, and classical thermodynamics to illustrate these differences. The worksheet is simple to execute and has been tested in both Mathcad versions 6 and 8. Questions and exercises are placed throughout the worksheet that help guide students and draw connections between concepts.
Draves, Jeffrey A. J. Chem. Educ. 2004, 81, 1535.
Quantum Chemistry |
Statistical Mechanics |
Thermodynamics
Visualization of Wavefunctions of the Ionized Hydrogen Molecule  John L. Johnson
Using Mathcad and the Shooting Method, students can numerically solve the Schrdinger equation for the ionized hydrogen molecule. The solutions to the angular portions of the wavefunctions are the spheroidal harmonics, which students can plot to visualize the shapes of molecular orbitals. These exact solutions are compared with those obtained from the linear combination of atomic orbital (LCAO) method, using hydrogenic orbitals as basis functions.
Johnson, John L. J. Chem. Educ. 2004, 81, 1535.
MO Theory |
Nutrition |
Mathematics / Symbolic Mathematics |
Quantum Chemistry
sp3dn-Orbital Hybrids and Molecular Geometry  Mark Ellison
The exercises in this Mathcad template will introduce students to the graphical representations of complex hybrid orbitals, specifically the angular part of these orbitals. After gaining experience with graphing these orbitals, students should be able to visualize these hybrid orbitals and the resulting molecular geometries. Some introductory material is presented followed by exercises.
Ellison, Mark. J. Chem. Educ. 2004, 81, 1534.
Quantum Chemistry |
Mathematics / Symbolic Mathematics
Modeling Stretching Modes of Common Organic Molecules with the Quantum Mechanical Harmonic Oscillator. An Undergraduate Vibrational Spectroscopy Laboratory Exercise  J. Mark Parnis and Matthew G. K. Thompson
An undergraduate exercise in vibrational spectroscopy is described, involving the prediction of wavenumber positions for absorptions associated with stretching vibrational modes of common organic molecules. This is done by modeling the portion of the molecule undergoing the bulk of the normal mode motion with a pseudodiatomic molecule, for which the known solution to the quantum-mechanical harmonic oscillator is approximately valid. The exercise demonstrates that, for a well-behaved class of molecules, the major causes for the variation in the position of infrared spectroscopic absorptions due to stretching modes are (i) changes in the mass of the nuclei involved and (ii) changes in the order of the bond. The basic approach to refining a model is illustrated as well.
Parnis, J. Mark; Thompson, Matthew G. K. J. Chem. Educ. 2004, 81, 1196.
IR Spectroscopy |
Quantum Chemistry
Intuitive Solution to Quantum Harmonic Oscillator at Infinity  Cory C. Pye
What follows is a simple intuitive argument that gives the exact Gaussian form required.
Pye, Cory C. J. Chem. Educ. 2004, 81, 830.
Quantum Chemistry
A Visual Link between Concrete and Abstract Vector Spaces  Carl W. David
If a drawing can make an abstract concept concrete then perhaps Figure 1 may help students make the leap from the known to the slightly foreign. This figure draws an analogy between vectors, expansions in orthogonal functions, and representing groups in terms of irreducible representations.
David, Carl W. J. Chem. Educ. 2004, 81, 644.
Group Theory / Symmetry |
Theoretical Chemistry |
Quantum Chemistry
Potential Barriers and Tunneling  Mark Ellison

Ellison, Mark. J. Chem. Educ. 2004, 81, 608.
Quantum Chemistry |
Surface Science
Molecular Modeling of Environmentally Important Processes: Reduction Potentials  Anne Lewis, John A. Bumpus, Donald G. Truhlar, and Christopher J. Cramer
We describe in detail the data handling, construction of thermodynamic cycles, and resolution of standard-state conventions required to compare theoretically predicted and experimentally measured one- and two-electron reduction potentials.
Lewis, Anne; Bumpus, John A.; Truhlar, Donald G.; Cramer, Christopher J. J. Chem. Educ. 2004, 81, 596.
Electrochemistry |
Molecular Modeling |
Oxidation / Reduction |
Computational Chemistry |
Quantum Chemistry |
Applications of Chemistry
A Model for the Chemical Bond  Valerio Magnasco
A simple model of the chemical bond is developed on the basis of an elementary MO theory requiring solution of at most a 2 ? 2 Hckel secular equation including overlap. The fundamental quantities are the atomic integrals a1 and a2 giving the energies of the isolated atoms or ions, and the bond integral b which depends on the overlap S between the interacting AOs.
Magnasco, Valerio. J. Chem. Educ. 2004, 81, 427.
Covalent Bonding |
MO Theory |
Molecular Properties / Structure |
Quantum Chemistry
Schrödinger Equation Solutions That Lead to the Solution for the Hydrogen Atom  Paul F. Newhouse and K. C. McGill
This article outlines two particle in a box (PIB) solutions to the Schrdinger equation that increase gradually in complexity and lead to the solution for the H atom. In addition to the PIB solutions, laboratory exercises are cited that can be modeled by the PIB solutions. The two PIB solutions are a particle in a cylindrical box (two-dimensional problem) and a particle in a spherical box (three-dimensional problem).
Newhouse, Paul F.; McGill, K. C. J. Chem. Educ. 2004, 81, 424.
Quantum Chemistry |
Theoretical Chemistry |
Atomic Properties / Structure
Use of Molecular Symmetry To Describe Pauli Principle Effects on the Vibration–Rotation Spectroscopy of CO2(g)  M. L. Myrick, P. E. Colavita, A. E. Greer, B. Long, and D. Andreatta
The present article presents a systematic method for obtaining the Pauli principle rules based on the analysis of a series of symmetry operations equivalent to the exchange of identical oxygen nuclei in CO2.
Myrick, M. L.; Colavita, P. E.; Greer, A. E.; Long, B.; Andreatta, D. J. Chem. Educ. 2004, 81, 379.
Gases |
IR Spectroscopy |
Molecular Properties / Structure |
Quantum Chemistry
Pollution Police. How To Determine Spectroscopic Selection Rules  Jodye I. Selco and Janet Beery
Pollution Police is a laboratory or classroom project intended to show students how quantum mechanical selection rules can be developed. Students see how elementary linear algebra and group theory are used to describe molecular symmetry, how chemical character tables are constructed, and how spectroscopic selection rules are determined from the symmetry.
Selco, Jodye I.; Beery, Janet. J. Chem. Educ. 2004, 81, 225.
Computational Chemistry |
Group Theory / Symmetry |
Instrumental Methods |
IR Spectroscopy |
Quantum Chemistry
Why Chemical Reactions Happen (James Keeler and Peter Wothers)  John Krenos
By concentrating on a limited number of model reactions, this book presents chemistry as a cohesive whole by tying together the fundamentals of thermodynamics, chemical kinetics, and quantum chemistry, mainly through the use of molecular orbital interpretations.
Krenos, John. J. Chem. Educ. 2004, 81, 201.
Mechanisms of Reactions |
Thermodynamics |
Kinetics |
Quantum Chemistry |
MO Theory
Orbital Graphing  Mark Ellison

Ellison, Mark. J. Chem. Educ. 2004, 81, 158.
Atomic Properties / Structure |
Computational Chemistry |
Quantum Chemistry
Energies and Wave Functions for Several One-Dimensional Potentials  Ricardo Metz

Metz, Ricardo. J. Chem. Educ. 2004, 81, 157.
Atomic Properties / Structure |
Computational Chemistry |
Quantum Chemistry
Helping Students Learn Mathematically Intensive Aspects of Chemistry  Theresa Julia Zielinski

Zielinski, Theresa Julia. J. Chem. Educ. 2004, 81, 155.
Atomic Properties / Structure |
Computational Chemistry |
Quantum Chemistry
Electron Pairing, Repulsion, and Correlation: A Simplistic Approach  Lars-Fride Olsson and Lars Kloo
The specific effects of electron correlation is important for the proper use of quantum mechanics in chemistry. The present work introduces a classical approach based on group theory in a simplistic way. The qualitative consequences are highlighted and the chemistry of the electron pair briefly reviewed.
Olsson, Lars-Fride; Kloo, Lars. J. Chem. Educ. 2004, 81, 138.
Atomic Properties / Structure |
MO Theory |
Quantum Chemistry |
Group Theory / Symmetry
Modeling Chemical and Biological Systems: A Successful Course for Undergraduate Students  Maria João Ramos, Pedro Alexandrino Fernandes, and André Melo
We present the details of an optional third-year chemistry course for undergraduate students. The theory focuses on computational chemistry, specifically quantum mechanics and molecular dynamics. The students learn the theory through participation in three projects.
Ramos, Maria João; Fernandes, Pedro Alexandrino; Melo, André. J. Chem. Educ. 2004, 81, 72.
Computational Chemistry |
Molecular Modeling |
Quantum Chemistry |
Learning Theories |
Theoretical Chemistry
Hydrogen: The Essential Element (John S. Rigden)  A. Truman Schwartz
Topics, which are presented in more or less chronological order, include Prouts hypothesis, the visible spectrum of hydrogen, the Bohr model of the hydrogen atom, the fine-structure constant, quantum mechanics, isotopes of hydrogen, nuclear magnetic resonance, electron and nuclear spin, quantum electrodynamics, deuterium abundance and cosmology, antimatter, and BoseEinstein condensates.
Schwartz, A. Truman. J. Chem. Educ. 2004, 81, 36.
Periodicity / Periodic Table |
Atomic Properties / Structure |
Quantum Chemistry
The "Dissing" of Niels Bohr  Andrew R. Peterson
Contributions made by Bohr to the Periodic Law.
Peterson, Andrew R. J. Chem. Educ. 2004, 81, 33.
Molecular Modeling |
Quantum Chemistry |
Atomic Properties / Structure |
Periodicity / Periodic Table
Introduction to Basic Terms of Band Structures  Marc Meyer, Stephan Glaus, and Gion Calzaferri
In this document you will find an explanation of the concepts and applications of band structures, translational symmetry, crystal orbitals, Bloch functions, wave vectors, the Peierls distortion, density of states (DOS), crystal orbital overlap population (COOP), and Brillouin zones.
Meyer, Marc; Glaus, Stephan; Calzaferri, Gion. J. Chem. Educ. 2003, 80, 1221.
Computational Chemistry |
Mathematics / Symbolic Mathematics |
MO Theory |
Quantum Chemistry |
Solid State Chemistry
The Variation Method and Correlation: A Simple Example  J. Tortajada
Using a simple two-dimensional system (two coupled harmonic oscillators) to introduce the functional variation procedure, discuss the meaning and implications of correlation, and analyze this in terms of system characteristics; a Maple file containing mesh plots is provided as supplemental material.
Tortajada, J. J. Chem. Educ. 2003, 80, 927.
Quantum Chemistry |
Theoretical Chemistry |
Mathematics / Symbolic Mathematics
Exactly Solvable Quantum Mechanical Potentials: An Alternative Approach  Brian W. Williams and Jeremy N. Pronchik
Deriving exactly solvable, one-dimensional quantum mechanical potentials from differential equations solved by special functions and orthogonal polynomials; examples include derivation of a hydrogenic radial wave function and the anharmonic Poschl-Teller potential.
Williams, Brian W.; Pronchik, Jeremy N. J. Chem. Educ. 2003, 80, 918.
Quantum Chemistry |
Theoretical Chemistry
CHED-Sponsored Workshops  
Teacher workshop and quantum concepts programs for the ACS National Meeting: New York City, September 7-11, 2003.
J. Chem. Educ. 2003, 80, 864.
Conferences |
Professional Development |
Quantum Chemistry
Writing Electron Dot Structures   Kenneth R. Magnell
Drill with feedback for students learning to write electron dot structures.
Magnell, Kenneth R. J. Chem. Educ. 2003, 80, 711.
Covalent Bonding |
Lewis Structures |
Resonance Theory |
Enrichment / Review Materials
The Anomalous Reactivity of Fluorobenzene in Electrophilic Aromatic Substitution and Related Phenomena  Joel Rosenthal and David I. Schuster
Extensive analysis of the reactivity of fluorobenzene (electrophilic substitution); includes resonance and other inductive effects, acidities of fluorinated aromatic compounds, and properties of other organofluorine compounds.
Rosenthal, Joel; Schuster, David I. J. Chem. Educ. 2003, 80, 679.
Aromatic Compounds |
Mechanisms of Reactions |
Synthesis |
Electrophilic Substitution |
Enrichment / Review Materials |
Resonance Theory
Femtochemistry  Mark David Ellison
Students explore a simple solution to the time-dependent Schrdinger equation in the context of understanding femtochemistryl. After a review of the time-independent harmonic oscillator model students study the process of exciting molecules with an ultrafast laser pulse and in a superposition that has time-dependent behavior
Ellison, Mark David. J. Chem. Educ. 2003, 80, 581.
Computational Chemistry |
Atomic Properties / Structure |
Lasers |
Quantum Chemistry |
Spectroscopy |
Mathematics / Symbolic Mathematics
Visualizing Particle-in-a-Box Wavefunctions Using Mathcad  Edmund L. Tisko
Using the built-in differential equation solvers and the graphical capabilities of Mathcad, students can visualize the wavefunctions of the particle-in-a-box potential.
Tisko, Edmund L. J. Chem. Educ. 2003, 80, 581.
Mathematics / Symbolic Mathematics |
Quantum Chemistry |
Theoretical Chemistry |
Computational Chemistry
Mathematics in Physical Chemistry  Theresa Julia Zielinski
Introduction to two Mathcad documents, "Visualizing Particle-in-a-Box Wavefunctions Using Mathcad" and "Femtochemistry".
Zielinski, Theresa Julia. J. Chem. Educ. 2003, 80, 580.
Mathematics / Symbolic Mathematics |
Quantum Chemistry
Modeling a Boltzmann Distribution: Simbo (Simulated Boltzmann)  Alexander P. Lyubartsev, Emerson F. Heald, and Richard York
Software to illustrate the appearance of the exponential Boltzmann distribution of energy levels and gives some insight into statistical thermodynamics; found on the Advanced Chemistry Collection CD-ROM, 3rd Edition
Lyubartsev, Alexander P.; Heald, Emerson F.; York, Richard W. J. Chem. Educ. 2003, 80, 109.
Laboratory Computing / Interfacing |
Statistical Mechanics |
Thermodynamics |
Quantum Chemistry
Fundamentals of Quantum Chemistry: Molecular Spectroscopy and Modern Electronic Structure Computations (Michael R. Mueller)  Robert G. Mortimer
Physical chemistry text that focusses on quantum chemistry topics.
Mortimer, Robert G. J. Chem. Educ. 2003, 80, 33.
Quantum Chemistry |
Molecular Properties / Structure
Problem Solving in Physical Chemistry with the TI-89 Calculator  Warren J.C. Menezes
Examples of using the TI-89 graphing calculator to solve problems in physical chemistry.
Menezes, Warren J. C. J. Chem. Educ. 2002, 79, 1465.
Kinetics |
Quantum Chemistry |
Chemometrics |
Thermodynamics
Nature: Evidence for Quantized Gravitational States of the Neutron  Frank Rioux
Evidence for quantized gravitational states of the neutron.
Rioux, Frank. J. Chem. Educ. 2002, 79, 1404.
Atomic Properties / Structure |
Computational Chemistry |
Quantum Chemistry |
Theoretical Chemistry
Hückel Theory I and II  James M. LoBue
These documents provide an introduction to the Heisenberg formulation of quantum mechanics. Huckel I provides an introduction to generating Huckel Theory results along with an introduction to HOMO-LUMO transition energies and the prediction of nucleophilic and electrophilic substitution. Huckel II treats the generation of partial charges, bond orders, and the determination of aromatic character. Since these topics have ab-initio analogs, Huckel I and II provide a "hands-on" introduction to important aspects of computational chemistry as well.
LoBue, James M. J. Chem. Educ. 2002, 79, 1378.
Quantum Chemistry |
Theoretical Chemistry |
Mathematics / Symbolic Mathematics |
MO Theory |
Computational Chemistry
Variational Method Applied to the Harmonic Oscillator  S. Keith Dunn
Mathcad document that introduces students to the variational method using a simple, one-dimensional harmonic oscillator.
Dunn, S. Keith. J. Chem. Educ. 2002, 79, 1378.
Quantum Chemistry |
Mathematics / Symbolic Mathematics |
MO Theory
Illustrating the Bohr Correspondence Principle  Glenn V. Lo
Mathcad document that introduces the Bohr Correspondence Principle.
Lo, Glenn V. J. Chem. Educ. 2002, 79, 1377.
Quantum Chemistry |
Mathematics / Symbolic Mathematics
A Century of Chemical Dynamics Traced through the Nobel Prizes. 1998: Walter Kohn and John Pople  Josh Van Houten
Nobel work of Walter Kohn to develop the density-functional theory and John Pople to develop computational methods in quantum chemistry, as well as biographical backgrounds.
Van Houten, Josh. J. Chem. Educ. 2002, 79, 1297.
Computational Chemistry |
Quantum Chemistry
Understanding and Interpreting Molecular Electron Density Distributions  C. F. Matta and R. J. Gillespie
A simple introduction to the electron densities of molecules and how they can be analyzed to obtain information on bonding and geometry.
Matta, C. F.; Gillespie, R. J. J. Chem. Educ. 2002, 79, 1141.
Covalent Bonding |
Molecular Properties / Structure |
Quantum Chemistry |
Theoretical Chemistry |
Atomic Properties / Structure |
Molecular Modeling |
VSEPR Theory
Preparation and Characterization of Bayerite Samples: Use of Diffuse Reflectance Infrared Spectroscopy to Monitor Purification  Nsoki Phambu, Bernard Humbert, and Andre Burneau
Experiment that gives students an opportunity to prepare an inorganic compound that is neither commercially available not found in catalogs.
Phambu, Nsoki; Humbert, Bernard; Burneau, Andre. J. Chem. Educ. 2002, 79, 1117.
Industrial Chemistry |
IR Spectroscopy |
Quantum Chemistry |
Raman Spectroscopy |
Synthesis |
Fourier Transform Techniques
Semiconductor Nanocrystals: A Powerful Visual Aid for Introducing the Particle in a Box  Tadd Kippeny, Laura A. Swafford, and Sandra J. Rosenthal
Using semiconductor nanocrystals as a means for connecting lecture content in quantum mechanics, inorganic, and general chemistry to real-world technological problems.
Kippeny, Tadd; Swafford, Laura A.; Rosenthal, Sandra J. J. Chem. Educ. 2002, 79, 1094.
Quantum Chemistry |
Nanotechnology |
Solid State Chemistry |
Crystal Field / Ligand Field Theory |
Applications of Chemistry
Ligand Field Theory and Its Applications (by Brian N. Figgis and Michael A. Hitchman)  John F. C. Turner
Transition metal ion chemistry grounded in quantum mechanics.
Turner, John F. C. J. Chem. Educ. 2002, 79, 1072.
Metals |
Transition Elements |
Coordination Compounds |
Quantum Chemistry
Solving Quantum Number Problems: An Examination of Novice Performance in Terms of Conceptual Base Requirements  Dilek Ardac
Study to understand gaps and conceptual inconsistencies that may block successful performance when solving quantum number problems and improve problem-solving performance by giving students an opportunity to reflect on their thought processes as they solve problems.
Ardac, Dilek. J. Chem. Educ. 2002, 79, 510.
Quantum Chemistry |
Learning Theories
Keto-Enol Tautomers in a Carbonyl Phosphonium Salt  David E. Berry and G. W. Patenaude
Observations of keto-enol tautomers of a phosphonium ion.
Berry, David E.; Patenaude, G. W. J. Chem. Educ. 2002, 79, 498.
Synthesis |
NMR Spectroscopy |
Organometallics |
Resonance Theory
Introduction to Quantum Mechanics in Chemistry (by Mark A. Ratner and George C. Schatz)  Andrew J. Pounds
Undergraduate quantum mechanics text.
Pounds, Andrew J. J. Chem. Educ. 2002, 79, 434.
Quantum Chemistry |
Theoretical Chemistry
Chemical Sciences in the 20th Century: Bridging Boundaries (edited by Carsten Reinhardt)  Pedro J. Bernal
Series of essays that set out to connect the chemical sciences of the 20th century with other disciplines.
Bernal, Pedro J. J. Chem. Educ. 2002, 79, 433.
Theoretical Chemistry |
Quantum Chemistry |
Nuclear / Radiochemistry |
Astrochemistry |
Solid State Chemistry |
Biotechnology
Response to Lowe's Potential-Energy-Only Models  Lowe, John P.
Discussion of the suitability of a potential-only model for the successive ionization energies of sulfur for an introductory chemistry course.
Lowe, John P. J. Chem. Educ. 2002, 79, 430.
Atomic Properties / Structure |
Quantum Chemistry |
Theoretical Chemistry
Response to Lowe's Potential-Energy-Only Models (re J. Chem. Educ. 2002, 79, 430)  John P. Lowe

Lowe, John P. J. Chem. Educ. 2002, 79, 429.
Atomic Properties / Structure |
Quantum Chemistry |
Theoretical Chemistry
Response to Lowe's Potential-Energy-Only Models (re J. Chem. Educ. 2000, 77, 155-156)  Frank Rioux and Roger L. DeKock

Rioux, Frank; DeKock, Roger L. J. Chem. Educ. 2002, 79, 429.
Atomic Properties / Structure |
Quantum Chemistry |
Theoretical Chemistry
Response to Lowe's Potential-Energy-Only Models (re J. Chem. Educ. 2000, 77, 155-156)  Frank Rioux and Roger L. DeKock
Discussion of the suitability of a potential-only model for the successive ionization energies of sulfur for an introductory chemistry course.
Rioux, Frank; DeKock, Roger L. J. Chem. Educ. 2002, 79, 429.
Atomic Properties / Structure |
Quantum Chemistry |
Theoretical Chemistry
Have Orbitals Really Been Observed?  Eric R. Scerri
Expelling false claims regarding the observation of orbitals.
Scerri, Eric R. J. Chem. Educ. 2002, 79, 310.
Computational Chemistry |
MO Theory |
Quantum Chemistry |
Theoretical Chemistry
Have Orbitals Really Been Observed?  Eric R. Scerri
Expelling false claims regarding the observation of orbitals.
Scerri, Eric R. J. Chem. Educ. 2002, 79, 310.
Computational Chemistry |
MO Theory |
Quantum Chemistry |
Theoretical Chemistry
An ABMX Spin System Study: From Experimental to Calculated Spectra  Christine Cordier, René Thouvenot, Hani Amouri, and Michel Gruselle
Comparing empirical and calculated spectra.
Cordier, Christine; Thouvenot, René ; Amouri, Hani; Gruselle, Michel. J. Chem. Educ. 2002, 79, 234.
NMR Spectroscopy |
Quantum Chemistry |
Chemometrics |
Theoretical Chemistry
The Mechanism of Aqueous Hydrolysis of Nitro Derivatives of Phenyl Phenylmethanesulfonate. An Organic Laboratory Experiment  S. D. Mulder, B. E. Hoogenboom, and A. G. Splittgerber
Synthesis, purification, and characterization of three esters.
Mulder, S. D.; Hoogenboom, B. E.; Splittgerber, A. G. J. Chem. Educ. 2002, 79, 218.
Mechanisms of Reactions |
Molecular Properties / Structure |
Resonance Theory |
Reactive Intermediates |
Equilibrium |
Esters |
Aromatic Compounds |
Brønsted-Lowry Acids / Bases
Application of the WKB Approximation in the Solution of the Schrödinger Equation  Zbigniew L. Gasyna and John C. Light
A computational experiment in which students examine the solution of Schrdinger's equation for model systems based on the Wentzel-Kramers-Brillouin (WKB) approximation using symbolic mathematics programs such as Mathematica or Mathcad.
Gasyna, Zbigniew L.; Light, John C. J. Chem. Educ. 2002, 79, 133.
Computational Chemistry |
Quantum Chemistry |
Mathematics / Symbolic Mathematics
Response to Potential-Energy-Only Models (re J. Chem. Educ. 2000, 77, 155-156)  John P. Lowe
Commentary on the suitability of the potential-energy-only (POE) model for explaining successive ionization energies.
Lowe, John P. J. Chem. Educ. 2002, 79, 30.
Atomic Properties / Structure |
Quantum Chemistry |
Theoretical Chemistry
Response to Potential-Energy-Only Models (re J. Chem. Educ. 2000, 77, 155-156)  Frank Rioux and Roger L. DeKock
Commentary on the suitability of the potential-energy-only (POE) model for explaining successive ionization energies.
Rioux, Frank; DeKock, Roger L. J. Chem. Educ. 2002, 79, 29.
Atomic Properties / Structure |
Quantum Chemistry |
Theoretical Chemistry
Response to Potential-Energy-Only Models (re J. Chem. Educ. 2000, 77, 155-156)  Frank Rioux and Roger L. DeKock
Example of buffering power in deviations of the pH of sodium acetate from calculated values.
Rioux, Frank; DeKock, Roger L. J. Chem. Educ. 2002, 79, 29.
Acids / Bases |
Carboxylic Acids |
pH |
Atomic Properties / Structure |
Quantum Chemistry |
Theoretical Chemistry
Variational Methods Applied to the Particle in a Box  W. Tandy Grubbs
Mathcad document that allows students to explore the variational method.
Grubbs, W. Tandy. J. Chem. Educ. 2001, 78, 1557.
Quantum Chemistry |
Theoretical Chemistry |
Mathematics / Symbolic Mathematics |
Computational Chemistry
Electronic Spectra of Conjugated Systems: A Modern Update for a Classic Experiment  Leonard J. Soltzberg
Use of multielectron configuration interaction to compare calculated wavelengths for UV-vis absorption in conjugated systems with laboratory data.
Soltzberg, Leonard J. J. Chem. Educ. 2001, 78, 1432.
Computational Chemistry |
Dyes / Pigments |
MO Theory |
Molecular Properties / Structure |
Quantum Chemistry |
UV-Vis Spectroscopy |
Molecular Modeling
Orbitals in Chemistry: A Modern Guide for Students
by Victor M. Gil
  David Hanson
Analysis of atomic and molecular orbitals.
Hanson, David. J. Chem. Educ. 2001, 78, 1184.
MO Theory |
Molecular Properties / Structure |
Quantum Chemistry |
Atomic Properties / Structure |
Covalent Bonding
Lewis Structures in General Chemistry: Agreement between Electron Density Calculations and Lewis Structures  Gordon H. Purser
The internuclear electron densities of a series of X-O bonds (where X = P, S, or Cl) are calculated using quantum mechanics and compared to Lewis structures for which the formal charges have been minimized; a direct relationship is found between the internuclear electron density and the bond order predicted from Lewis structures in which formal charges are minimized.
Purser, Gordon H. J. Chem. Educ. 2001, 78, 981.
Covalent Bonding |
Computational Chemistry |
Molecular Properties / Structure |
Lewis Structures |
Quantum Chemistry
Have Orbitals Really Been Observed? (re J. Chem. Educ. 2000, 77, 1492-1494)  John C. H. Spence, M. O'Keefe, and J. M. Zuo
Clarification of work described in a previous article.
Spence, John C. H.; O'Keefe, M.; Zuo, J. M. J. Chem. Educ. 2001, 78, 877.
Computational Chemistry |
MO Theory |
Quantum Chemistry |
Theoretical Chemistry
Electronic Structure Principles and Atomic Shell Structure  P. K. Chattaraj and B. Maiti
Discussion of the relationship between shell structure and stability in atoms on the basis of quantities such as hardness and electronegativity.
Chattaraj, P. K.; Maiti, B. J. Chem. Educ. 2001, 78, 811.
Acids / Bases |
Atomic Properties / Structure |
Molecular Properties / Structure |
Quantum Chemistry |
Theoretical Chemistry |
Periodicity / Periodic Table
Correlation in Simple Systems  Carl W. David
Electron correlation, the primordial reason why chemistry remains analytically intractable from a mathematical point of view, is explored using a two-particle-in-a-box example showing why solving even the simplest correlation problem remains beyond our abilities.
David, Carl W. J. Chem. Educ. 2001, 78, 682.
Quantum Chemistry |
Theoretical Chemistry
A Rationalization for the Freshman Rules for the H-Atom Quantum Numbers  Oliver G. Ludwig
The use of explicit expressions for the individual parts of hydrogen atom orbitals to show how the usual freshman rules for the n,l,m quantum numbers follow easily from the mathematics and need not be postulated.
Ludwig, Oliver G. J. Chem. Educ. 2001, 78, 634.
Atomic Properties / Structure |
Quantum Chemistry
Physical Chemistry On Line: Interinstitutional Collaboration at a Distance  Marcy Towns, Deborah Sauder, David Whisnant, and Theresa Julia Zielinski
The Physical Chemistry On Line (PCOL) consortium has developed eight online modules for use in the physical chemistry curriculum. These modules engage faculty and students from geographically dispersed institutions in activities that are short in duration (about 4 to 6 weeks), focus on context-rich scenarios, and use email, discussion boards, and the World Wide Web for communication and information distribution.
Towns, Marcy; Sauder, Deborah; Whisnant, David; Zielinski, Theresa Julia. J. Chem. Educ. 2001, 78, 414.
Thermodynamics |
Quantum Chemistry
A Graphical Approach to the Angular Momentum Schrödinger Equation  Danny G. Miles Jr. and Theresa A. Francis
Computer-generated graphs of the numerical solutions of the angular momentum Schrdinger equation are used to help students in undergraduate physical chemistry determine the behavior of theta eigenfunctions and the relationship between the quantum numbers l and m.
Miles, Danny G., Jr.; Francis, Theresa A. J. Chem. Educ. 2001, 78, 405.
Quantum Chemistry |
Chemometrics |
Mathematics / Symbolic Mathematics
Investigating the Adiabatic Approximation in Quantum Mechanics through the Analysis of Two Coupled Harmonic Oscillators  Anne B. McCoy
The nature of the adiabatic approximation is investigated. This approximation is at the center of the Born-Oppenheimer approximation, commonly employed in the construction of molecular potentials.
McCoy, Anne B. J. Chem. Educ. 2001, 78, 401.
Covalent Bonding |
Quantum Chemistry |
Theoretical Chemistry
Tachyons and Quantum Chemistry  Marcin Molski
An enduring problem in conventional quantum chemistry concerns a particle on a line. How does a particle move from one side of a node to the other? In this article a clear and consistent interpretation is achieved within a framework of an extended quantum theory including space-like (tachyonic) quantum states.
Molski, Marcin. J. Chem. Educ. 2001, 78, 397.
Quantum Chemistry |
Theoretical Chemistry
Two Particles in a Box  Igor Novak
The classical particle-in-a-box model is extended to include two non-interacting, indistinguishable particles. The new model can be used in discussing the correspondence principle in quantum mechanics as well as properties of bosons and fermions and Bose-Einstein condensation in statistical thermodynamics.
Novak, Igor. J. Chem. Educ. 2001, 78, 395.
Quantum Chemistry |
Thermodynamics |
Theoretical Chemistry
Quantum Alchemy: Transmutation of Atomic Orbitals  S. M. Blinder
The splitting of the (n,l) degeneracy in many-electron atoms is analyzed in terms of the breakdown of commutativity of the Runge-Lenz vector with the Hamiltonian.
Blinder, S. M. J. Chem. Educ. 2001, 78, 391.
Atomic Properties / Structure |
Quantum Chemistry |
Theoretical Chemistry |
Atomic Properties / Structure
The Planck Radiation Law: Exercises Using the Cosmic Background Radiation Data  S. Bluestone
Max Planck's blackbody radiation law is an early encounter that physical chemistry students have with quantum mechanics. To enhance students' interest, three simple exercises are presented based on the cosmic microwave background radiation data (CBR), the "relic" from the big bang primeval explosion.
Bluestone, Syndey. J. Chem. Educ. 2001, 78, 215.
Quantum Chemistry |
Thermodynamics
Ab Initio Calculations of NMR Parameters for Diatomic Molecules. An Exercise in Computational Chemistry  David L. Bryce and Roderick E. Wasylishen
An undergraduate-graduate-level exercise in the computational quantum chemistry of NMR parameters for a series of fluorine-containing diatomic molecules for which experimental spin-rotation data are available. Calculations carried out at the RHF/6-311++G(2d,2p) level demonstrate the relationship between Ramsey's paramagnetic term, sP, and C.
Bryce, David L.; Wasylishen, Roderick E. J. Chem. Educ. 2001, 78, 124.
Computational Chemistry |
MO Theory |
Molecular Properties / Structure |
NMR Spectroscopy |
Quantum Chemistry |
Theoretical Chemistry
A Quantum Mechanical Game of Craps: Teaching the Superposition Principle Using a Familiar Classical Analog to a Quantum Mechanical System  Patrick E. Fleming
In this paper, the relationships between an operator, wave functions that are eigenfunctions of the operator, and the corresponding eigenvalues are discussed. While the form of neither the operator nor the total wave function is known, the properties and expectation values for measurements on the system can be predicted.
Fleming, Patrick E. J. Chem. Educ. 2001, 78, 57.
Quantum Chemistry
Cl2O4 in the Stratosphere: A Collaborative Computational Physical Chemistry Project  David M. Whisnant, Lisa S. Lever, and Jerry J. Howe

Whisnant, David M.; Lever, Lisa S.; Howe, Jerry J. J. Chem. Educ. 2000, 77, 1648.
Computational Chemistry |
Quantum Chemistry
Quantum Chemistry, 5th Edition
by Ira N. Levine

  Robert J. Hinde

Hinde, Robert J. J. Chem. Educ. 2000, 77, 1564.
Quantum Chemistry |
Theoretical Chemistry

Numerical Evaluation of Energy Levels and Wave Functions for Hindered Internal Rotation  Gianfranco Ercolani
A numerical procedure for the solution of the one-dimensional Schrdinger equation (the finite-difference boundary-value method), especially suited for problems having periodic nature, is presented and applied to the problem of hindered internal rotation.
Ercolani, Gianfranco. J. Chem. Educ. 2000, 77, 1495.
Computational Chemistry |
Molecular Properties / Structure |
Quantum Chemistry |
Theoretical Chemistry
Have Orbitals Really Been Observed?  Eric R. Scerri
Recent reports claiming to have observed textbook d orbitals are analyzed and it is argued that what was observed indirectly, and not for the first time, was actually electron density. It is also suggested that the tendency to use the terms electron density and orbital to mean the same thing will give rise to confusion in chemical education.
Scerri, Eric R. J. Chem. Educ. 2000, 77, 1492.
Computational Chemistry |
MO Theory |
Quantum Chemistry |
Theoretical Chemistry
Electron Densities: Pictorial Analogies for Apparent Ambiguities in Probability Calculations  María Gabriela Lagorio
Pictorial analogies for the probability distribution of electrons described by hydrogen-like wave functions are presented. Radial and angular functions are analyzed in detail. Frequent student misconceptions and doubts about mathematical calculations of probability and their physical meaning are discussed.
Lagorio, María Gabriela. J. Chem. Educ. 2000, 77, 1444.
Quantum Chemistry |
Theoretical Chemistry
Spectroscopy of Flames: Luminescence Spectra of Reactive Intermediates  Ágúst Kvaran, Árni Hr. Haraldsson, and Thorsteinn I. Sigfusson
Luminescence spectra of oxygen-rich propane gas flames have been recorded in medium-high resolution. The spectra are found to be rich in terms of both vibrational and rotational structure. These observations can be used to demonstrate a number of basic principles in quantum chemistry and spectroscopy relevant to electronic, vibrational, and rotational structure of molecules as well as transition probabilities.
Kvaran, Ágúst; Haraldsson, Árni Hr.; Sigfusson, Thorsteinn I. J. Chem. Educ. 2000, 77, 1345.
Atomic Properties / Structure |
Photochemistry |
Quantum Chemistry |
Reactive Intermediates |
UV-Vis Spectroscopy
Variational Principle for a Particle in a Box  Juan I. Casaubon and Graham Doggett
The particle-in-a-box problem is reexamined, using different model wave functions, to illustrate the use of the variational principle applied to the simplest solvable quantum mechanical problem. The scheme presented here provides a useful paradigm for the LCAO approach used in atomic and molecular calculations.
Casaubon, Juan I.; Doggett, Graham. J. Chem. Educ. 2000, 77, 1221.
Learning Theories |
Quantum Chemistry
Ionization Energies, Parallel Spins, and the Stability of Half-Filled Shells  Peter Cann
Three methods for explaining the decrease in first ionization energies between group V and group VI elements are described and commented upon. The quantum mechanical origin of the unhelpful concept of half-shell stability is explained in terms of exchange energy, for which the alternative term parallel spin avoidance factor is suggested. It is recommended that for pre-university students the simplest explanation, in terms of Coulombic repulsion between two electrons occupying the same orbital, is adopted: it involves fewer difficult concepts than the other explanations and its predictions are no less accurate.
Cann, Peter. J. Chem. Educ. 2000, 77, 1056.
Atomic Properties / Structure |
Periodicity / Periodic Table |
Quantum Chemistry |
Theoretical Chemistry
Introducing the Uncertainty Principle Using Diffraction of Light Waves  Pedro L. Muiño
A thought experiment, in which a light beam is sent through slits of different sizes thereby producing a diffraction pattern, is used to illustrate the uncertainty principle. This experiment introduces the idea that one can know the value of a physical observable with as high a precision as necessary, but the act of measuring this observable has an effect on how much we can know about another observable.
Muiño, Pedro L. J. Chem. Educ. 2000, 77, 1025.
Lasers |
Spectroscopy |
Quantum Chemistry
The M&M® Superposition Principle  John B. Miller
A macroscopic physical system for demonstrating the relationships of quantum mechanical operators, eigenfunctions, expectation values, and superposition of delectable wave functions is described. Small candies or similar objects with a variety of values of physical properties serve as surrogates for abstract quantum wave functions.
Miller, John B. J. Chem. Educ. 2000, 77, 879.
Quantum Chemistry |
Atomic Properties / Structure
Orbital Plots Using Gnuplot  Brian G. Moore
Examples are given of how Gnuplot is used in an undergraduate physical chemistry class to view familiar atomic orbitals in new ways or to generate views of orbital functions that the student may have not seen before.
Moore, Brian G. J. Chem. Educ. 2000, 77, 785.
Quantum Chemistry |
Atomic Properties / Structure
Analysis of Vibrational Spectrum of a Linear Molecule   Richard W. Schwenz, William F. Polik, and Sidney Young
This document provides a moderately interactive tutorial describing the analysis of vibrational frequencies obtained from the infrared spectrum of hydrogen chloride.
Schwenz, Richard W.; Polik, William F.; Young, Sidney. J. Chem. Educ. 2000, 77, 670.
IR Spectroscopy |
Laboratory Computing / Interfacing |
Mathematics / Symbolic Mathematics |
Quantum Chemistry |
Spectroscopy
Educational Applications of Infrared and Raman Spectroscopy: A Comparison of Experiment and Theory  Brian L. McClain, Sara M. Clark, Ryan L. Gabriel, and Dor Ben-Amotz
This study compares experimental infrared (IR) and Raman spectra of selected molecules to calculated spectra using semiempirical and ab initio methods. These illustrate the complimentary nature of IR and Raman spectroscopies as well as the limitation and successes of computational methods in predicting molecular vibrational frequencies and intensities.
McClain, Brian L.; Clark, Sara M.; Gabriel, Ryan L.; Ben-Amotz, Dor. J. Chem. Educ. 2000, 77, 654.
Computational Chemistry |
IR Spectroscopy |
Quantum Chemistry |
Raman Spectroscopy
Visible Absorption Spectroscopy and Structure of Cyanine Dimers in Aqueous Solution: An Experiment for Physical Chemistry  Miin-Liang Horng and Edward L. Quitevis
In this experiment, an iterative procedure for obtaining the dimer spectrum from the composite spectra of concentrated dye solutions is used. Simple exciton theory is used to obtain information about the structure of the dimer from its spectrum, and the investigation illustrates concepts in quantum theory and spectroscopy, including energy delocalization, excitons, transition moments, and oscillator strengths.
Horng, Miin-Liang; Quitevis, Edward L. J. Chem. Educ. 2000, 77, 637.
Dyes / Pigments |
Atomic Properties / Structure |
Molecular Properties / Structure |
UV-Vis Spectroscopy |
Quantum Chemistry |
Spectroscopy
Essential Trends in Inorganic Chemistry (by D. M. P. Mingos)  reviewed by David A. Phillips

Phillips, David A. J. Chem. Educ. 2000, 77, 567.
Quantum Chemistry |
Periodicity / Periodic Table
Quantum Mechanical Tunneling through Barriers: A Spreadsheet Approach  Andrés Cedillo
Transmission coefficients for arbitrary potential barriers are obtained using a spreadsheet approach to solve the pertinent Schrdinger equation for the corresponding dispersion eigenfunctions in one dimension. Potentials should be of finite range, otherwise arbitrary. The method of implementation in personal computers is presented here, and it is also shown that the graphical capabilities of the software make it more useful in teaching.
Cedillo, Andrés. J. Chem. Educ. 2000, 77, 528.
Quantum Chemistry |
Kinetics
Philosophy of Chemistry--A New Interdisciplinary Field?  Eric R. Scerri
This article discusses recent developments in this new interdisciplinary field, including work on the alleged reduction of chemistry to quantum mechanics, the role of models, naive realism, and the question of molecular structure. It is argued that as chemistry continues to grow in sophistication, these and other conceptual issues become increasingly important to chemical educators at all levels.
Scerri, Eric R. J. Chem. Educ. 2000, 77, 522.
Periodicity / Periodic Table |
Quantum Chemistry |
Theoretical Chemistry
A Heuristic Derivation of the Linear Harmonic Oscillator Energy Levels  Michael Messina
A heuristic derivation for the energy levels of a linear harmonic oscillator that involves only algebra. This derivation offers the instructor a way to rationalize the energy level spectrum of a harmonic oscillator without having to solve the complicated differential equation prescribed by the Schrdinger equation for the harmonic oscillator.
Messina, Michael. J. Chem. Educ. 2000, 77, 492.
Computational Chemistry |
Quantum Chemistry |
Theoretical Chemistry
Probability of Locating the Electron in a Hydrogen Atom  Thomas C. W. Mak and Wai-Kee Li
A variety of numerical problems, along with their solutions, regarding the probability of locating the electron in a hydrogen atom are given. These problems range from simple substitution exercises to graduate-level take-home questions. Comments on the physical meaning of some of the results are also provided.
Mak, Thomas C. W.; Li, Wai-Kee. J. Chem. Educ. 2000, 77, 490.
Atomic Properties / Structure |
Quantum Chemistry |
Theoretical Chemistry
Cyclohexane: Boat Form Revisited  Ronald R. Sauers
Organic chemistry textbooks often cite an outdated structure for the boat conformer of cyclohexane that is based on ideal bond angles and distances. This article corrects these mistaken values.
Sauers, Ronald R. J. Chem. Educ. 2000, 77, 332.
Computational Chemistry |
Molecular Modeling |
Quantum Chemistry |
Molecular Properties / Structure
A Lewis Acid-Base Computational Chemistry Exercise for Advanced Inorganic Chemistry  Wayne P. Anderson
The exercise employs ab initio or semiempirical quantum mechanical calculations to investigate the adducts of the Lewis acids BH3, BF3, BCl3, AlH3, and AlCl3 with the Lewis bases NH3 and PH3. Adducts of BCl3 with pyridine, 3,5-dimethylpyridine, and 2,6-dimethylpyridine are also investigated.
Anderson, Wayne P. J. Chem. Educ. 2000, 77, 209.
Acids / Bases |
Computational Chemistry |
Molecular Modeling |
Lewis Acids / Bases |
Quantum Chemistry
Collaborative Physical Chemistry Projects Involving Computational Chemistry  David M. Whisnant, Jerry J. Howe, and Lisa S. Lever
Physical chemistry classes from three colleges have collaborated on two computational chemistry projects using Quantum CAChe 3.0 and Gaussian 94W running on Pentium II PCs. Online communication by email and the World Wide Web was an important part of the collaboration.
Whisnant, David M.; Howe, Jerry J.; Lever, Lisa S. J. Chem. Educ. 2000, 77, 199.
Computational Chemistry |
Molecular Modeling |
Quantum Chemistry
Statistical Thermodynamics and Kinetic Theory (by Charles E. Hecht)  reviewed by Andrew Pounds
Acceptable for either a graduate text or as a text for part of a rigorous undergraduate physical chemistry sequence. The text assumes a familiarity with the thermodynamics and quantum mechanics covered in a typical undergraduate physical chemistry sequence as well as a knowledge of calculus.
Pounds, Andrew. J. Chem. Educ. 2000, 77, 161.
Kinetics |
Statistical Mechanics |
Thermodynamics |
Quantum Chemistry
Comments on Kinetic, Potential, and Ionization Energies  John P. Lowe
Despite the importance of kinetic energy changes in ionization processes, it is not necessary to explicitly include them when modeling ionization energies: the virial theorem allows one to use potential-energy-only models. A simple potential-energy-only model calculation of the ionization energies of sulfur illustrates the shell structure of this atom.
Lowe, John P. J. Chem. Educ. 2000, 77, 155.
Atomic Properties / Structure |
Quantum Chemistry |
Theoretical Chemistry
Moving Particles and Wave Packet Propagation: A Computer Animated Supplement  Giles Henderson
These animations compare classical and quantum trajectories of a pulsed particle beam, a harmonic oscillator in the absence of external perturbations and a harmonic oscillator irradiated with a resonance electromagnetic field.
Henderson, Giles. J. Chem. Educ. 2000, 77, 134.
Quantum Chemistry
Accurate and Efficient Perturbation Theory by Matrix Inversion  B. Cameron Reed
A novel approach to time-independent perturbation theory is developed, which has significant advantages over the traditional Rayleigh-Schrdinger method. With this new method, energies and wave functions corresponding to perturbations of arbitrary strength acting on either degenerate or nondegenerate systems can be efficiently recovered in a conceptually straightforward matrix-inversion scheme.
Reed, B. Cameron. J. Chem. Educ. 1999, 76, 1444.
Quantum Chemistry
The Hartree-Fock Self-Consistent Field: An Allegorical Connection Using Two Coupled Harmonic Oscillators  Michael Messina
A simple analogy between the application of the HF self-consistent field method to atoms and molecules and to a set of two coupled harmonic oscillators with two different forms for the nonseparable interaction potential. Using this system, analogies to all the important ideas of the HF self-consistent field method: orbital energies, correlation energy, wave function correlation, the Hartree-Fock limit, and Koopmans' theorem are made.
Messina, Michael. J. Chem. Educ. 1999, 76, 1439.
Computational Chemistry |
Quantum Chemistry |
Theoretical Chemistry
A Simple Model for Understanding Electron Correlation Methods  John H. Summerfield, G. S. Beltrame, and John G. Loeser
A simple analytic model for studying electron correlation in the ground state and certain excited states of a helium atom, and use it to exemplify some standard methods for treating correlation effects in electronic structure.
Summerfield, John H.; Beltrame, G. S.; Loeser, John G. J. Chem. Educ. 1999, 76, 1430.
Atomic Properties / Structure |
Computational Chemistry |
Quantum Chemistry |
Theoretical Chemistry
When Do Arrows Not Have Tips?  Igor Novak
The graphical method of boxes-and-arrows is usually used to describe electronic states and spin-orbit coupling in atoms. This method, as it stands, can only be applied to light atoms (i.e., LS-coupling). We present an analogous method that can be applied to heavy atoms (i.e., the case of jj-coupling).
Novak, Igor. J. Chem. Educ. 1999, 76, 1380.
Quantum Chemistry |
Theoretical Chemistry |
Atomic Properties / Structure
Quantum Chemistry without Wave Functions: Diffusion Monte Carlo Applied to H and H2+  Heather L. Cuthbert and Stuart M. Rothstein
As a computer project associated with our basic third-year-level quantum chemistry course, students solve the hydrogen atom and H2+ problems by using the so-called diffusion Monte Carlo method, a computer simulation technique. In this paper we present the theory of diffusion Monte Carlo in an intuitive manner.
Cuthbert, Heather L.; Rothstein, Stuart M. J. Chem. Educ. 1999, 76, 1378.
Quantum Chemistry |
Computational Chemistry |
Mathematics / Symbolic Mathematics
Redesigning the Quantum Mechanics Curriculum to Incorporate Problem Solving Using a Computer Algebra System  Marc R. Roussel
In the quantum mechanics course at the University of Lethbridge, the traditional three lecture hours per week have been replaced by two lecture hours and a one-hour computer-aided problem solving session using a computer algebra system (Maple).
Roussel, Marc R. J. Chem. Educ. 1999, 76, 1373.
Quantum Chemistry |
Learning Theories |
Mathematics / Symbolic Mathematics
The Franck-Condon Principle and Condon Parabolas in a Physical Chemistry or Quantum Physics Course  Jean M. Standard and Brian K. Clark
A discussion of Franck-Condon factors and the associated Condon parabola suitable for inclusion in a junior- or senior-level physical chemistry or quantum physics course is presented. The Condon parabola is a convenient means of displaying and visualizing the values of Franck-Condon factors for transitions between two electronic states of a diatomic molecule.
Standard, Jean M.; Clark, Brian K. J. Chem. Educ. 1999, 76, 1363.
Quantum Chemistry |
Theoretical Chemistry |
UV-Vis Spectroscopy
Spectroscopic Selection Rules: The Role of Photon States  Andrew M. Ellis
Selection rules play a central role in spectroscopy. In an introductory undergraduate course it is frequently desirable to give some justification for these rules without recourse to a formal derivation. One way of doing this is to apply conservation arguments. Two of the quantities that must be unchanged by photon absorption or emission are the overall angular momentum and parity of the system.
Ellis, Andrew M. J. Chem. Educ. 1999, 76, 1291.
Atomic Properties / Structure |
Quantum Chemistry |
Spectroscopy
Raman Spectroscopy of Symmetric Oxyanions  Matthew G. Comstock and Jeffrey A. Gray
An affordable modular Raman spectrometer and its application to a study of symmetric oxyanions in aqueous solution. This experiment and a parallel investigation by computer modeling are intended for use in an undergraduate physical chemistry course.
Comstock, Matthew G.; Gray, Jeffrey A. J. Chem. Educ. 1999, 76, 1272.
Lasers |
Spectroscopy |
Periodicity / Periodic Table |
Quantum Chemistry |
Raman Spectroscopy |
Laboratory Equipment / Apparatus |
Instrumental Methods
A Classroom Demonstration of Rayleigh Light Scattering in Optically Active and Inactive Systems  Monica Avalos Pecina and Charles A. Smith
The objective of this demonstration is to allow students to make a direct observation of the rotation of polarized light in an optically active medium. The observation is performed by passing a laser beam through a long vertical cylinder, which contains a solution of a nonabsorbing optically active compound.
Pecina, Monica Avalos; Smith, Charles A. J. Chem. Educ. 1999, 76, 1230.
Lasers |
Spectroscopy |
Quantum Chemistry
The Quantum Mechanical Explanation of the Periodic System (author's reply)  Scerri, Eric R.
Relationship between the periodic table and quantum mechanics.
Scerri, Eric R. J. Chem. Educ. 1999, 76, 1189.
Periodicity / Periodic Table |
Quantum Chemistry
The Quantum Mechanical Explanation of the Periodic System  Emerson, Kenneth
Relationship between the periodic table and quantum mechanics.
Emerson, Kenneth J. Chem. Educ. 1999, 76, 1189.
Periodicity / Periodic Table |
Quantum Chemistry
Chemical Bonding as a Superposition Phenomenon  Frank Weinhold
The characteristic phenomena of chemistry-covalent and coordinate bonding, resonance delocalization, aromaticity, H-bonding, hyperconjugation-can also be seen as special cases of a central superposition paradigm: the "donor-acceptor" interaction between filled and unfilled orbitals.
Weinhold, Frank. J. Chem. Educ. 1999, 76, 1141.
Covalent Bonding |
Quantum Chemistry |
Aromatic Compounds |
Noncovalent Interactions |
Quantum Chemistry |
MO Theory
Lewis Structures Are Models for Predicting Molecular Structure, Not Electronic Structure  Gordon H. Purser
This article argues against a close relationship between Lewis dot structures and electron structure obtained from quantum mechanical calculations. Lewis structures are a powerful tool for structure prediction, though they are classical models of bonding and do not predict electronic structure.
Purser, Gordon H. J. Chem. Educ. 1999, 76, 1013.
Molecular Properties / Structure |
Covalent Bonding |
Computational Chemistry |
Quantum Chemistry |
MO Theory |
Learning Theories |
Lewis Structures |
Molecular Modeling
Revisiting Woodward-Hoffman Rules  Carl W. David
The Hckel theory is applied to electrocyclization reactions of the Woodward-Hoffmann type.
David, Carl W. J. Chem. Educ. 1999, 76, 999.
Quantum Chemistry |
Theoretical Chemistry
Compounding Selection Rules in Quantum Mechanics  K. R. Brownstein and K. S. Capelle
The selection rule for matrix elements, , of a product of operators, ab, can be obtained by compounding the selection rules for the matrix elements and of the individual operators through intermediate states |ns. We point out that a naive application of this technique may lead to misleading results due to nonexistent intermediate "ghost" states.
Brownstein, Kenneth R.; Capelle, K. S. J. Chem. Educ. 1999, 76, 992.
Quantum Chemistry |
Theoretical Chemistry |
Atomic Properties / Structure
Molecular Modeling as an Aid to Understanding Stereoselectivity  John B. Klassen, Kate J. Graham, and William P. Muldoon
Students use a molecular mechanics calculation program within Spartan to determine the Boltzmann distribution of conformers of 2-, 3-, and 4-methylcyclohexanone. On the basis of these data, they predict the face of the carbonyl most susceptible to attack by hydride.
Klassen, John B.; Graham, Kate J.; Muldoon, William P. J. Chem. Educ. 1999, 76, 985.
Computational Chemistry |
Mechanisms of Reactions |
Quantum Chemistry |
Stereochemistry |
MO Theory |
Molecular Modeling
The Iodine Spectrum: A New Look at an Old Topic  George Long, Deborah Sauder, George M. Shalhoub, Roland Stout, Marcy Hamby Towns, and Theresa Julia Zielinski
This approach gives students the opportunity to examine the conceptual and mathematical connections between spectroscopic data and quantum models by organizing the material in conceptual chunks, which they work through sequentially. Students use symbolic mathematics software, Mathcad, to expedite the sophisticated numerical calculations required.
Long, George; Sauder, Deborah; Shalhoub, George M.; Stout, Roland; Towns, Marcy Hamby; Zielinski, Theresa Julia. J. Chem. Educ. 1999, 76, 841.
Atomic Properties / Structure |
UV-Vis Spectroscopy |
Quantum Chemistry |
Mathematics / Symbolic Mathematics
The Genius of Slater's Rules  James L. Reed
With only a few modifications a procedure has been developed that yields the one-electron energies for atoms and ions with a level of detail very well suited for instruction in the structure and properties of atoms. It provides for the computation of very reasonable values for such properties as ionization energies, electron affinities, promotion energies, electronic transitions, and even XPS and ESCA spectra.
Reed, James L. J. Chem. Educ. 1999, 76, 802.
Atomic Properties / Structure |
Quantum Chemistry |
Theoretical Chemistry |
Spectroscopy
Modified Stereographic Projections of Point Groups and Diagrams of Their Irreducible Representations  Sidney F. A. Kettle
Modified versions of the stereographic projections of the point groups of classical crystallography are presented. They show the consequences of symmetry operations rather than emphasizing the existence of symmetry elements. These projections may be used to give pictures of the irreducible representations of point groups and several examples are given.
Kettle, Sidney F. A. J. Chem. Educ. 1999, 76, 675.
Stereochemistry |
Group Theory / Symmetry |
Quantum Chemistry |
Theoretical Chemistry |
Molecular Properties / Structure
Letters  
Consideration of kinetic energy in interpreting atomic ionization energies is redundant.
Richman, Robert M. J. Chem. Educ. 1999, 76, 605.
Atomic Properties / Structure |
Quantum Chemistry
The Quantum Challenge: Modern Research on the Foundations of Quantum Mechanics (by George Greenstein and Arthur G. Zajonc)  Jeffrey Kovac
The questions explored in this book include the wave-particle duality, the uncertainty principle, complementarity, the EPR paradox and Bell's theorem, Schrdinger's cat paradox, and the measurement problem. After placing each question in a historical context, the conceptual issue is framed and then explored in terms of recent experiments.
Kovac, Jeffrey D. J. Chem. Educ. 1999, 76, 473.
Quantum Chemistry
Probability and Atomic Radius in the H Atom  William J. McInerny
The problem of defining the radius of inclusion (R) for a given probability for the 1s state of the H atom is discussed in this article. A brief computer program is included for student implementation and extension. Possible improvements and extensions are suggested.
McInerny, William J. J. Chem. Educ. 1999, 76, 443.
Atomic Properties / Structure |
Quantum Chemistry |
Theoretical Chemistry
A Pictorial Approach to Molecular Orbital Bonding in Polymers: Non-Mathematical but Honest  Gordon J. Miller and John G. Verkade
The generator orbital (GO) approach is a useful tool for teaching students how to visualize, pictorially, the MO's in a wide assortment of discrete organic, organometallic, metal complex, and cluster molecules possessing a variety of structures. We describe a novel and useful extension of this non-mathematical but honest learning concept to a timely and important class of molecules, namely, polymers. Two examples are treated by our pictorial method: one is s-bonded polyethylene and the other is p-conjugated polyacetylene.
Miller, Gordon J.; Verkade, John G. J. Chem. Educ. 1999, 76, 428.
Covalent Bonding |
MO Theory |
Quantum Chemistry
Fourier Transforms of Molecular Vibrations: FTMolVib.mcd, FTAnharm.mcd, and FTLifeTime.mcd  W. Tandy Grubbs
This series of three Mathcad instructional documents permits students to explore the relationship between the time and frequency representations of vibrational motion in simple diatomic molecules. Exercises included throughout and at the end of each document allow students to practice the numerical methods and further investigate how bond anharmonicity and vibrational damping affect the frequency spectrum.
Grubbs, W. Tandy. J. Chem. Educ. 1999, 76, 286.
Quantum Chemistry |
Fourier Transform Techniques |
Mathematics / Symbolic Mathematics |
Spectroscopy
The "Big Dog-Puppy Dog" Analogy for Resonance  Todd P. Silverstein
In this analogy, puppy dogs are restricted to a specific dog run; they represent s-bond electron pairs. Big dogs are allowed to roam freely over several consecutive dog runs; they represent delocalized p-bond electron pairs. By adding a bunny rabbit who is chased by the big dog, the analogy can be expanded to account for delocalized formal charge in a resonance hybrid.
Silverstein, Todd P. J. Chem. Educ. 1999, 76, 206.
Covalent Bonding |
Learning Theories |
Resonance Theory |
Molecular Properties / Structure
Molecular Quantum Mechanics, 3rd Edition (by P. W. Atkins and R. S. Friedman)  Terry S. Carlton
This text is a thorough revision of the second edition, which appeared in 1983. The new edition continues to present extensive treatments of quantum principles and methods, atomic and molecular structure, and rotational, vibrational, and electronic spectroscopy.
Carlton, Terry S. J. Chem. Educ. 1999, 76, 170.
Quantum Chemistry |
Atomic Properties / Structure |
Atomic Spectroscopy |
Molecular Properties / Structure |
Spectroscopy
Electron-Momentum Spectroscopy and the Measurement of Orbitals: Interesting Results for Chemists from the American Journal of Physics  Frank Rioux
Electron-momentum spectroscopy (EMS) provides the most direct experimental tests of the validity of the concepts of atomic and molecular orbitals so crucial to chemists in interpreting the electronic structure of matter. This note summarizes a review of EMS published recently by Vos and McCarthy in the American Journal of Physics. In their review they present EMS results for simple molecular systems and atomic, metallic, and ionic solids.
Rioux, Frank. J. Chem. Educ. 1999, 76, 156.
Atomic Properties / Structure |
Computational Chemistry |
Quantum Chemistry |
Theoretical Chemistry |
Molecular Properties / Structure
Electronic States and Configurations: Visualizing the Difference  Igor Novak
A difference in the electron distributions between singlet and triplet states arising from the same electron configuration is visualized graphically using Mathematica. The visualization shows that shell structure is more pronounced in the singlet than in the triplet state; the effective atomic radius is also greater in the former.
Novak, Igor. J. Chem. Educ. 1999, 76, 135.
Atomic Properties / Structure |
Quantum Chemistry |
Atomic Properties / Structure |
Computational Chemistry |
Mathematics / Symbolic Mathematics
The Ionization Energy of Helium  Myron J. Kaufman and C. G. Trowbridge
This simple experiment illustrates a number of important principles of atomic structure and spectroscopy. Partial analysis of the visible emission spectrum of helium illustrates how one-electron quantum theory can be applied to a two-electron system.
Kaufman, Myron J.; Trowbridge, C. G. J. Chem. Educ. 1999, 76, 88.
Quantum Chemistry |
Atomic Properties / Structure |
Atomic Spectroscopy
Chemistry in the News: 1998 Nobel Prizes in Chemistry and Medicine  Jennifer B. Miller
1998 Nobel Prize in Chemistry for development of computational methods in quantum chemistry and identifying nitric oxide as a key biological signaling molecule in the cardiovascular system.
Miller, Jennifer Beth. J. Chem. Educ. 1999, 76, 12.
Quantum Chemistry |
Computational Chemistry |
Medicinal Chemistry
Quantum Mechanics in Chemistry (by Jack Simons and Jeff Nichols)  C. Michael McCallum
This book's aim is admirable: create a nontraditional approach that jumps right in to chemical problems, with a "pay-as-you-go" approach to the formalism.
McCallum, C. Michael. J. Chem. Educ. 1998, 75, 1556.
Quantum Chemistry
Physical Interpretation of Koopmans' Theorem: A Criticism of the Current Didactic Presentation  Celestino Angeli
In this paper we present a criticism of current didactic presentation of Koopmans' theorem and we propose a new didactic approach, which seems to us interesting from a pedagogical point of view. This paper is addressed to teachers and students of university courses in theoretical chemistry.
Angeli, Celestino. J. Chem. Educ. 1998, 75, 1494.
Theoretical Chemistry |
Quantum Chemistry
Use of the Vreeland Spectroscope in the Quantum Chemistry Laboratory  William G. Wickun
A Vreeland spectroscope is successfully employed to illustrate the concepts of atomic structure and spectra in the quantum chemistry laboratory.
Wickun, William G. J. Chem. Educ. 1998, 75, 1477.
Quantum Chemistry |
Atomic Properties / Structure |
Spectroscopy |
Laboratory Equipment / Apparatus
Cometary Spectroscopy for Advanced Undergraduates  Osman Sorkhabi, William M. Jackson, and Iraj Daizadeh
We are proposing a computational experiment for advanced undergraduate physical chemistry courses in which the student is introduced to spectroscopic observations of comets. Exposing students to such topics in astrophysics will not only introduce them to important and interesting problems but it will also solidify their understanding of spectroscopy.
Sorkhabi, Osman; Jackson, William M.; Daizadeh, Iraj. J. Chem. Educ. 1998, 75, 1472.
Astrochemistry |
Quantum Chemistry |
Spectroscopy
Correction to Nucleophilic Addition vs. Substitution: A Puzzle for the Organic Laboratory by Ernest F. Silversmith (J. Chem. Educ. 1998, 75, 221)  Ernest F. Silversmith
Correction to Equation 6.
Silversmith, Ernest F. J. Chem. Educ. 1998, 75, 1387.
Quantum Chemistry
How Good Is the Quantum Mechanical Explanation of the Periodic System?  Eric R. Scerri
The use of quantum mechanics, or more specifically, orbitals and electronic configurations in teaching general chemistry is now such a widespread trend that it would be utterly futile to try to reverse it. Moreover, orbitals and configurations have been extremely useful in providing a theoretical framework for the unification of a multitude of chemical facts.
Scerri, Eric R. J. Chem. Educ. 1998, 75, 1384.
Periodicity / Periodic Table |
Quantum Chemistry |
Theoretical Chemistry
Exploring the C4H7+ Energy Surface: A Computational Discovery Process for Students  Roger S. Macomber
This article poses a seven part exercise to students interested in honing their skills with molecular modeling and computational chemistry. All the exercises explore different aspects of the C4H7+ carbocation manifold: cyclopropylcarbinyl, homoallyl, cyclobutyl, and bicyclobutonium ions.
Macomber, Roger S. J. Chem. Educ. 1998, 75, 1346.
Computational Chemistry |
Quantum Chemistry |
Molecular Modeling |
Molecular Mechanics / Dynamics |
Enrichment / Review Materials
Rules for Determining the Ground State of a j-j Coupled Atom  Mark L. Campbell
Rules for determining the ground-state term and J state for atoms described by j-j coupling are presented. The rules are straightforward and give the same ground state values of J determined using Hund's rules for L-S coupling.
Campbell, Mark L. J. Chem. Educ. 1998, 75, 1339.
Atomic Properties / Structure |
Quantum Chemistry
The Iodine Spectrum: IodineSpectrum.mcd  George Long and Theresa Julia Zielinski
The goal of this document is to present a systematic development of the relationship between spectroscopic experiments and the determination of molecular bond lengths in the excited state of diatomic molecules for which a high resolution vibronic spectrum is available. This document can serve as a template for students to use for data analysis of the UV-vis spectrum of I2 or other diatomic gases.
Long, George; Zielinski, Theresa Julia. J. Chem. Educ. 1998, 75, 1192.
Quantum Chemistry |
Mathematics / Symbolic Mathematics |
UV-Vis Spectroscopy |
Spectroscopy
Vibronic Spectra of Diatomic Molecules and the Birge-Sponer Extrapolation: BirgeSponer.mcd  George M. Shalhoub and Theresa Julia Zielinski
This document examines the potential energy curve for both the ground and excited states for a verticle electronic transition and sets the stage for a Birge-Sponer determination of the Do and De for the excited state of a diatomic molecule from experimental UV-vis spectral data.
Shalhoub, George M.; Zielinski, Theresa Julia. J. Chem. Educ. 1998, 75, 1192.
Quantum Chemistry |
Mathematics / Symbolic Mathematics |
Spectroscopy |
UV-Vis Spectroscopy
The Franck-Condon Factors: FranckCondonComputation.mcd  Theresa Julia Zielinski and George M. Shalhoub
This document introduces some of the mathematical models that are used to describe vibronic spectra (vibration-electronic spectra) of molecules. After completion of a study of the material presented in this document, students are expected to be able to describe the relationship between Franck-Condon factors and vibronic spectra, explain the key factors determining the magnitude of the Franck-Condon factors, compute Franck-Condon Factors, and construct a vibronic spectrum for a molecule from a knowledge of the wavelength of the electronic transition and the number and the relative intensity of the vibronic peaks.
Zielinski, Theresa Julia; Shalhoub, George M. J. Chem. Educ. 1998, 75, 1192.
Quantum Chemistry |
Mathematics / Symbolic Mathematics |
Spectroscopy |
UV-Vis Spectroscopy
Introduction to Franck-Condon Factors: FranckCondonBackground.mcd  Theresa Julia Zielinski and George M. Shalhoub
The goal of this document is to provide students with an introduction to Franck-Condon Factors and the relationship of these factors to vibronic spectroscopy. The document contains a very brief introduction to Franck-Condon factors through a sequence of guided inquiry exercises.
Zielinski, Theresa Julia; Shalhoub, George M. J. Chem. Educ. 1998, 75, 1191.
Quantum Chemistry |
Mathematics / Symbolic Mathematics |
Spectroscopy |
UV-Vis Spectroscopy
Exploring the Morse Potential: MorsePotential.mcd  Theresa Julia Zielinski
The goal of the 'Exploring the Morse Potential' document is to provide hands on practice with the Morse potential energy function and the units used for calculating this potential. In the document is a step-by-step description of how to create the Morse potential function for HCl.
Zielinski, Theresa Julia. J. Chem. Educ. 1998, 75, 1191.
Quantum Chemistry |
Mathematics / Symbolic Mathematics |
UV-Vis Spectroscopy |
Spectroscopy
Mathcad in the Chemistry Curriculum   Theresa Julia Zielinski
Mathcad in the Chemistry Curriculum is a feature column of the newest publication of the Journal of Chemical Education, JCE Internet.
Zielinski, Theresa Julia. J. Chem. Educ. 1998, 75, 1189.
Mathematics / Symbolic Mathematics |
Quantum Chemistry |
Spectroscopy
The Morse Oscillator and Second-Order Perturbation Theory  B. A. Pettitt
This article shows how the energies of the Morse oscillator are obtained exactly from a second-order perturbation expansion in a harmonic oscillator basis. This exercise is recommended for its instructional value in intermediate quantum chemistry, in that the second-order term is entirely tractable, it arises within an important context (anharmonicity of vibrations), and it gives the right answer
Pettitt, Brian A. J. Chem. Educ. 1998, 75, 1170.
Quantum Chemistry |
Molecular Properties / Structure
Angular Momentum and the Two-Dimensional Free Particle  Dario Bressanini and Alessandro Ponti
The model system consisting of a free particle is revisited in order to fully exploit it as a teaching resource. Because of this pedagogical aim, we chose the two-dimensional free particle system as the best choice between the opposite requests of algebraic simplicity and physical interest. Indeed, this is the simplest system possessing angular momentum which is thus introduced without undue reference to rotational motion.
Bressanini , Dario; Ponti, Alessandro. J. Chem. Educ. 1998, 75, 916.
Quantum Chemistry
Using Linux/MacroModel To Do Quantum Chemistry in the Physical Chemistry Lab  Jeffrey R. Bocarsly and Carl W. David
This scheme allows undergraduates to remotely access graphics server equipment while under supervision, without actually touching that equipment, and allows them to perform a limited quantum mechanical and molecular mechanical computations pertinent to something they are observing (spectroscopically) locally.
Bocarsly, Jeffrey R.; David, Carl W. J. Chem. Educ. 1998, 75, 640.
Computational Chemistry |
MO Theory |
Molecular Modeling |
Quantum Chemistry |
Spectroscopy
Physical Chemistry: A Molecular Approach (by Donald A. McQuarrie and John D. Simon)  Jeffrey D. Kovac
Recognizes that modern physical chemistry is based on quantum mechanics and that it makes pedagogical sense to begin with the atomic and molecular perspective and use it to build a firm understanding of macroscopic phenomena.
Kovac, Jeffrey D. J. Chem. Educ. 1998, 75, 545.
Quantum Chemistry
Deducing the Shell Model from Ionization Energies and the Use of Models in Introductory Chemistry  Ronald J. Gillespie, Richard S. Moog, and James N. Spencer
A major objection of Rioux and DeKock is the statement in the authors' earlier paper that electron repulsion is responsible for the relative ionization energies of H and He. The commentators work clearly shows that a quantum mechanical treatment of this problem reveals that kinetic energy considerations play a crucial role in these values. However, although their criticism is appropriate in the context of this more sophisticated QM treatment, it does not in any way invalidate the authors original paper, the goal of which was to provide a model, namely the shell model, for the electronic structure of atoms that is consistent with experimental ionization energies.
Gillespie, Ronald J.; Moog, Richard S.; Spencer, James N. J. Chem. Educ. 1998, 75, 539.
Atomic Properties / Structure |
Quantum Chemistry |
Theoretical Chemistry
The Crucial Role of Kinetic Energy in Interpreting Ionization Energies  Frank Rioux and Roger L. DeKock
The experimental ratio of the ionization energies of H and He is 1.81. The authors show that it is not correct to interpret this ratio using a classical Coulombic potential energy model. Rather a quantum mechanical model is required in which both kinetic and potential energy play a role.
Rioux, Frank; DeKock, Roger L. J. Chem. Educ. 1998, 75, 537.
Atomic Properties / Structure |
Quantum Chemistry |
Theoretical Chemistry
In Defense of Quantum Numbers  Robert M. Richman
A recent paper has argued that the derivation of the periodic table using quantum numbers is a topic that should be eliminated from introductory chemistry courses because it is too abstract, mysterious, and esoteric. A rebuttal is offered based on the claim that it would be wrong to omit discussions of the inductive approach of Mendeleev and the deductive approach initiated by Schroedinger, because they compose the consummate example of that interaction of empirical and rational epistemologies that defines how chemists think.
Richman, Robert M. J. Chem. Educ. 1998, 75, 536.
Learning Theories |
Periodicity / Periodic Table |
Quantum Chemistry
Visualization of Wavefunctions using Mathematica  Patricia L. Lang and Marcy Hamby Towns
This paper presents computer-based laboratory activities which focuses student attention on the quantum mechanical models for translational motion, vibrational motion, and rotational motion. Using Mathematica, students investigated the two-dimensional particle in a box, the harmonic oscillator, and the particle on a sphere by graphing the wavefunction y and the probability density |y|2.
Patricia L. Lang and Marcy Hamby Towns . J. Chem. Educ. 1998, 75, 506.
Quantum Chemistry |
Mathematics / Symbolic Mathematics
Rayleigh-Schrödinger Perturbation Theory in Matrix Form  Emili Besalú and Ramon Carbó-Dorca
Perturbation Theory formulas for non-degenerated systems are derived and rewritten in matrix notation. It is shown how this matrix formalism leads to a simple algorithm involving elementary matrix algebra in order to compute, in a general fashion and at the same time, the whole set of successive corrections for all the eigenvectors (states) and eigenvalues (energies).
Emili Besalú and Ramon Carbó-Dorca. J. Chem. Educ. 1998, 75, 502.
Computational Chemistry |
Quantum Chemistry |
Theoretical Chemistry
Calculation of Force Constants for Structures with Tetrahedral Symmetry  Maureen M. Julian
This paper develops an analytical method for calculating the transferable force constants in symmetrically complete coordinates directly from the nontransferable force constants in independent coordinates allowing a direct treatment of the redundancy problem.
Maureen M. Julian. J. Chem. Educ. 1998, 75, 497.
Computational Chemistry |
Group Theory / Symmetry |
Quantum Chemistry |
Theoretical Chemistry
HyperChem 5 (by Hypercube, Inc.)  William F. Coleman and Christopher R. Arumainayagam
The new release 5 of HyperChem, an outstanding computational chemistry program, offers many significant enhancements in visualization tools such as plotting electrostatic potentials on isoelectron density surfaces.
William F. Coleman and Christopher R. Arumainayagam. J. Chem. Educ. 1998, 75, 416.
Molecular Mechanics / Dynamics |
Quantum Chemistry |
Computational Chemistry
Three-Dimensional Representation of Surface Spherical Harmonics and Their Squares Using Normal Projections: Some Comments on the Functions - Preparing for an Undergraduate Exercise  Rudolf Kiralj
The results of a literature survey regarding the definition of surface spherical harmonics and spherical coordinates, the classification of spherical harmonics, and the occurrence of the surface spherical harmonics and their squares in various fields.
Kiralj, Rudolf. J. Chem. Educ. 1998, 75, 332.
Quantum Chemistry
Exploring the Rayleigh-Ritz Variational Principle  Emili Besalú and Josep Martí
The model described here has been used as a tool to show how the mathematics used in the demonstration of the Rayleigh-Ritz principle applies.
Besalú, Emili; Martí, Josep. J. Chem. Educ. 1998, 75, 105.
Learning Theories |
Quantum Chemistry |
Theoretical Chemistry |
Chemometrics
Using Maple To Obtain Analytic Expressions in Physical Chemistry  Sean A. C. McDowell
The applicability of the symbolic computational programming language MAPLE in obtaining explicit analytic expressions from general analytic formulas is demonstrated. It has been shown that such expressions may be derived with considerable ease and are particularly useful for generating higher order expressions from general formulas. The derivation of expressions for the spherical harmonic functions and for electric multipole moments are used as examples for showing the capabilities of symbolic programming languages.
McDowell, Sean A. C. J. Chem. Educ. 1997, 74, 1491.
Computational Chemistry |
Quantum Chemistry |
Theoretical Chemistry |
Mathematics / Symbolic Mathematics
Visible Spectra Conjugated Dyes: Integrating Quantum Chemical Concepts with Experimental Data  George M. Shalhoub
The visible spectra of the conjugated dyes pinacyanol chloride, 1-1'-diethyl-2,2'-cyanine iodide, and 1-1'-diethyl-2,2'-dicarbocyanine iodide are measured. Molar absorptivities and integrated absorption coefficients are then determined by deconvolution of the spectra. The absorption coefficients are used to calculate Einstein coefficients, oscillator strengths, and transition moment integrals of the dyes.
Shalhoub, George M. J. Chem. Educ. 1997, 74, 1317.
UV-Vis Spectroscopy |
Quantum Chemistry
Enriching Quantum Chemistry with Mathcad (Program for Mac OS-Compatible Computers: J. Chem. Educ. Software Vol. 9C, No. 1)  Frank Rioux
Mathcad documents for routine problem solving and units management; linear, nonlinear, and polynomial regression analysis; numerical solutions for Schrodinger's equation; the variational method; Huckel molecular orbital theory; semi-empirical MO calculation on hydrogen fluoride; a really simple SCF calculation; spectroscopic transitions for an electron in a 1-D box; and finding roots.
Rioux, Frank. J. Chem. Educ. 1997, 74, 1016.
Quantum Chemistry |
Mathematics / Symbolic Mathematics |
MO Theory
Alternative Compounds for the Particle in a Box Experiment  Bruce D. Anderson
A new series of compounds is proposed to serve as an experimental example of the one-dimensional particle in a box model. The compounds studied are: 1,4-diphenyl-1,3-butadiene, 1,6-diphenyl-1,3,5-hexatriene, and 1,8-diphenyl-1,3,5,7-octatetraene.
Anderson, Bruce D. . J. Chem. Educ. 1997, 74, 985.
Quantum Chemistry |
UV-Vis Spectroscopy
Variational Treatment of Attractive Central Power-Law Potentials  B. Cameron Reed
Utilizing the normalized hydrogenic ground-state wave function as a trial solution, this paper addresses application of the variational principle to three-dimensional attractive central potentials of the form V(r) = -k/rn (k, n > 0; 0 < r < ).
Reed, B. Cameron. J. Chem. Educ. 1997, 74, 935.
Computational Chemistry |
Quantum Chemistry |
Theoretical Chemistry |
Atomic Properties / Structure
Applications of the Variation Method  Stephen K. Knudson
The variation method is applied to two examples selected for illustration of fundamental principles of the method along with ease of calculation. The first example applies the linear version of the variation method to the particle in a box model; the second employs an exponential variational wave function to describe the harmonic oscillator model, using the nonlinear variation method.
Knudson, Stephen K. J. Chem. Educ. 1997, 74, 930.
Learning Theories |
Quantum Chemistry |
Theoretical Chemistry |
MO Theory
On the Character Tables of Finite Point Groups  Ivan Baraldi, Davide Vanossi
A new method for the "complete" construction of the character tables of all the finite point groups is presented. In an explicit way, only the character tables of the five nonisomorphic rotational groups (Cn, Dn, T, O, I) have been derived, because those of the remaining groups can be obtained through isomorphisms and direct products.
Baraldi, Ivan; Vanossi, Davide . J. Chem. Educ. 1997, 74, 806.
Group Theory / Symmetry |
Quantum Chemistry |
Spectroscopy
Making Organic Concepts Visible  Robert S. H. Liu and Alfred E. Asato
Graphic illustrations, with a Hawaiian flavor, have been introduced to clarify the following concepts encountered in introductory organic chemistry: functional groups, resonance structures, polarizability, ionization in mass spectroscopy and difference in reactivities between alkyl and vinyl halides
Liu, Robert S. H.; Asato, Alfred E. J. Chem. Educ. 1997, 74, 783.
Mechanisms of Reactions |
Resonance Theory
Teaching Chemistry with Electron Density Models  Gwendolyn P. Shusterman and Alan J. Shusterman
This article describes a powerful new method for teaching students about electronic structure and its relevance to chemical phenomena. This method, developed and used for several years in general chemistry and organic chemistry courses, relies on computer-generated three-dimensional models of electron density distributions.
Shusterman, Gwendolyn P.; Shusterman, Alan J. J. Chem. Educ. 1997, 74, 771.
Learning Theories |
Computational Chemistry |
Molecular Modeling |
Quantum Chemistry |
Atomic Properties / Structure |
Covalent Bonding |
Ionic Bonding |
Noncovalent Interactions
Housing Electrons: Relating Quantum Numbers, Energy Levels, and Electron Configuration  Anthony Garofalo
Four model houses are constructed and divided into levels and rooms within those levels. Each house represents the primary quantum number (n), each floor represents the second quantum number (l) or sublevel, and each room represents the third quantum number (ml) or orbital. Different colored beads are used to represent the electrons with opposite spins, thus introducing the forth quantum number (ms).
Garofalo, Anthony. J. Chem. Educ. 1997, 74, 709.
Atomic Properties / Structure |
Quantum Chemistry
Numerical Methods for Finding Momentum Space Distributions  Frank Rioux
Schrodinger's equation in its momentum space form is generally more difficult to solve than its coordinate space counterpart. Therefore momentum space wavefunctions are generally obtained by Fourier transform of the spatial wavefunctions. This note describes two simple numerical techniques for obtaining momentum space wavefunctions.
Rioux, Frank. J. Chem. Educ. 1997, 74, 605.
Computational Chemistry |
Quantum Chemistry |
Theoretical Chemistry
Quantum Mechanics: Classical Results, Modern Systems, and Visualized Examples by Richard W. Robinett  reviewed by C. Michael McCallum
This text is meant to provide the student with a connection between well-worn results that have become standard examples in most quantum mechanics texts, and in addition provide some insight to newer examples.
McMallum, C. Michael. J. Chem. Educ. 1997, 74, 343.
Quantum Chemistry
A Spreadsheet Template for Quantum Mechanical Wavepacket Propagation  John C. Hansen, Donald J. Kouri, David K. Hoffman
A spreadsheet template has been developed which can propagate a one-dimensional quantum mechanical wave function through a specified time-step. Repeated propagation results in a sequence of graphs which can be interpreted as "frames" of a movie. The wave function is represented by a set of its values on an evenly spaced grid. The initial state and the potential energy function may be set by the user.
Hansen, John C.; Kouri, Donald J.; Hoffman, David K. J. Chem. Educ. 1997, 74, 335.
Quantum Chemistry |
Atomic Properties / Structure
Measurement of Quantum Yield, Quantum Requirement, and Energetic Efficiency of the O2-Evolving System of Photosynthesis by a Simple Dye Reaction  A. Ros Barcelò, J. M. Zapata
Based in the bleaching of DCPIP by illuminated spinach leaf chloroplasts, a classroom laboratory protocol has been developed to determine the quantum yield (QY = micromol O2 s-1 / micromol photons s-1, the quantum requirement (1/QY) and the energetic efficiency (f = chemical energy stored / light energy supplied) of the O2-evolving system of photosynthesis.
Barcelò, A. Ros; Zapata, J. M. J. Chem. Educ. 1996, 73, 1034.
Photosynthesis |
Photochemistry |
Dyes / Pigments |
Quantum Chemistry
Quantum Analogies on Campus  Ngai Ling Ma
By using examples drawn from daily life of students, simple analogies are used to illustrate a few quantum concepts which include: wave function, quantum numbers, states, degeneracy of states, transitions, selection rules, probability and probability density, operators and wave-particle dualism.
Ma, Ngai Ling. J. Chem. Educ. 1996, 73, 1016.
Quantum Chemistry
An Alternative Derivation of the Energy Levels of the "Particle on a Ring" System  Alan Vincent
If the linear box is bent round into a ring, acceptable wave functions are those which are continuous at the 'join'. On this model some acceptable linear functions become unacceptable for the ring and some unacceptable cosine functions become acceptable. This approach can be used to produce a straightforward derivation of the energy levels and wave functions of the particle on a ring.
Vincent, Alan. J. Chem. Educ. 1996, 73, 1001.
Alkenes |
Quantum Chemistry
Symmetry Elements and Operations  Albert W.M. Lee, K.M. Leung, W.J Daniel, C.L. Chan
Symmetry Elements and Operations is a multimedia presentation that illustrates the basics of symmetry with three dimensional molecular models and simple text explanations.
Lee, Albert W.M.; Leung, K.M.; Kwong, Daniel W.J.; Chan, C.L. . J. Chem. Educ. 1996, 73, 924.
Molecular Modeling |
Spectroscopy |
Stereochemistry |
Mechanisms of Reactions |
Group Theory / Symmetry |
Quantum Chemistry |
Enrichment / Review Materials
Schröedinger.m: A Mathematica Package for Solving the Time-Independent Schrödinger Equation  John C. Hansen
Schroedinger.m enables the user of Mathematic, to define a potential and determine bound-state energy eigenvalues for a one-dimensional Hamiltonian.
Hansen, John C. . J. Chem. Educ. 1996, 73, 924.
Quantum Chemistry |
Mathematics / Symbolic Mathematics
Electronic Configuration Pattern Found in Pascal's Triangle  Robert L. Duncan
A simple method for revealing the electronic configuration pattern within Pascal's Triangle is discussed. The origin of this unique pattern may be part of a combinatoric and is suggested a link may be made to quantum mechanics. Based on this triangular array an alternate representation of the Periodic Table is presented.
Duncan, Robert L. J. Chem. Educ. 1996, 73, 742.
Periodicity / Periodic Table |
Quantum Chemistry |
Atomic Properties / Structure
Porous Silicon and the Search for a Silicon-Based LED  Ron Swisher, G. L. Richmond, and Peter C. Sercel
Porous silicon is easily made and its photo- and electroluminescence are easily demonstrated in the classroom. It provides an easily demonstrated example of key concepts in semiconductor chemistry.
Swisher, Ron; Richmond, G. L.; Sercel, Peter C. J. Chem. Educ. 1996, 73, 738.
Semiconductors |
Photochemistry |
Quantum Chemistry |
Solid State Chemistry
Monte Carlo Approach to Generating the Probability Distribution Function of a Classical Harmonic Oscillator  Stephen W. Bigger and Robert A. Craig
188. A comparison of the classical and quantum mechanical descriptions of a simple harmonic oscillator is made with particular regard to its probability distribution function.
Bigger, Stephen W.; Craig, Robert A. J. Chem. Educ. 1996, 73, 724.
Mathematics / Symbolic Mathematics |
Quantum Chemistry
On the Way of Introducing Some Basic NMR Aspects: From the Classical and Naive Quantum Models to the Density-Operator Approach  Juan Carlos Paniagua and Albert Moyano
Three levels of theory for explaining the basic pulsed-NMR process are discussed, which use, respectively, classical dynamics, quantum mechanics at the undergraduate chemistry level, and quantum mechanics including the density-operator formalism.
Paniagua, Juan Carlos; Moyano, Albert. J. Chem. Educ. 1996, 73, 310.
Quantum Chemistry |
NMR Spectroscopy |
Molecular Mechanics / Dynamics
Spectroscopic Constants and Energetics of Metal-Containing Systems: An Experiment for the Undergraduate Computational-Chemistry Laboratory  E. G. Bakalbassis, M.-A. D. Stiakaki, A. C. Tsipis, and C. A. Tsipis
An undergraduate laboratory exercise that incorporates quantum chemistry is proposed based on an improved atom-superposition and electron-delocalization molecular-orbital (ASED-MO) model that is used by the students in predicting the structural, spectroscopic, and energetic properties of highly ionic metal-containing systems.
Bakalbassis, E. G.; Stiakaki, M.-A. D.; Tsipis, A. C.; Tsipis, C. A. J. Chem. Educ. 1996, 73, 111.
Computational Chemistry |
Quantum Chemistry
Handbook of Electron Spin Resonance: Data Sources, Computer Technology, Relaxation, and ENDOR (Poole, Charles P., Jr.; Farach, Horacio A.)  
Monograph.
J. Chem. Educ. 1995, 72, A93.
Spectroscopy |
Quantum Chemistry
A New Dimension to Quantum Chemistry: Analytic Derivative Methods in Ab Initio Molecular Electronic Structure Theory (Yamaguchi, Yukio; Osamura, Yoshihiro; Goddard, John D.; Schaefer, Henry F. III)  
Monograph.
J. Chem. Educ. 1995, 72, A42.
Quantum Chemistry
Simplifying Difficult Mathematical Concepts in Chemistry Courses  Russell W. Maatman
Two syllabi, "Origin of the Spatial Quantum Numbers n, l, and ml" and "Introduction to the Rate Laws of Chemical Reactions", that specifically and completely outline the mathematical development of these concepts.
Maatman, Russell W. J. Chem. Educ. 1995, 72, 1089.
Atomic Properties / Structure |
Quantum Chemistry |
Chemometrics |
Kinetics |
Rate Law
Examining the Shapes of Atomic Orbitals Using Mathcad  Ramachandran, B.
180. Bits and pieces, 55. Describes how three-dimensional contour plots of spherical harmonics may be generated using MathCad.
Ramachandran, B. J. Chem. Educ. 1995, 72, 1082.
Atomic Properties / Structure |
Quantum Chemistry |
Mathematics / Symbolic Mathematics
Ladder-Operator Treatment of the Radial Equation for the Hydrogenlike Atom  Donald D. Fitts
A new approach to the solution of the radial equation for the hydrogenlike atom using the ladder-operator method.
Fitts, Donald D. J. Chem. Educ. 1995, 72, 1066.
Atomic Properties / Structure |
Quantum Chemistry
Stark Effects on Rigid-Rotor Wavefunctions: A Quantum Description of Dipolar Rotors Trapped in Electric Fields  Giles Henderson and Brad Logsdon
A quantum mechanical description of how the Stark effect influences molecular dipole orientation.
Henderson, Giles; Logsdon, Brad. J. Chem. Educ. 1995, 72, 1021.
Atomic Properties / Structure |
Computational Chemistry |
Quantum Chemistry
Pauli Principle and Permutation Symmetry  Heinz Kleindienst, Arne Lüchow, and René Barrois
Fulfilling the Pauli principle with spin-free eigenfunctions using group theory.
Kleindienst, Heinz; Lochow, Arne; Barrois, Rene. J. Chem. Educ. 1995, 72, 1019.
Atomic Properties / Structure |
Group Theory / Symmetry |
Computational Chemistry |
Quantum Chemistry
Resonant States of a One-Dimensional Piecewise Constant Potential  Gregory I. Gellene
Detailed treatment of shape resonance.
Gellene, Gregory I. J. Chem. Educ. 1995, 72, 1015.
Atomic Properties / Structure |
Computational Chemistry |
Quantum Chemistry
Moseley's Work on X-Rays and Atomic Number  C. W. Haigh
Explanation of the relationship between Moseley's work in determining atomic numbers, the spectrum of the hydrogen atom, the Bohr theory, and Slater's rules for screening constants.
Haigh, C. W. J. Chem. Educ. 1995, 72, 1012.
Enrichment / Review Materials |
Periodicity / Periodic Table |
Atomic Properties / Structure |
Quantum Chemistry
Overhead Projector Spectrum of Polymethine Dye: A Physical Chemistry Demonstration   Sally Solomon and Chinhyu Hur
Demonstration to predict the position of the predominant peak of a dye using the one-dimensional particle-in-a-box model.
Solomon, Sally; Hur, Chinhyu. J. Chem. Educ. 1995, 72, 730.
Dyes / Pigments |
IR Spectroscopy |
Atomic Properties / Structure |
Quantum Chemistry
Computer-Generated Ternary Phase Diagrams   Leon L. Combs and Gregory W. Lynn
175. Bits and pieces, 54. Application of software (Monte Carlo) to obtain statistical thermodynamic properties of particles viewed as local harmonic oscillators.
Combs, Leon L.; Lynn, Gregory W. . J. Chem. Educ. 1995, 72, 606.
Thermodynamics |
Atomic Properties / Structure |
Quantum Chemistry |
Mathematics / Symbolic Mathematics
Common Textbook and Teaching Misrepresentations of Lewis Structures   Laila Suidan, Jay K. Badenhoop, Eric D. Glendening, and Frank Weinhold
Clarifying leading Lewis structures using computational software.
Suidan, Laila; Badenhoop, Jay K.; Glendening, Eric D.; Weinhold, Frank. J. Chem. Educ. 1995, 72, 583.
Lewis Structures |
Covalent Bonding |
Quantum Chemistry |
Molecular Properties / Structure
Understanding Electron Spin  Boeyens, Jan C. A.
Explanation and clarification of electron spin.
Boeyens, Jan C. A. J. Chem. Educ. 1995, 72, 412.
Atomic Properties / Structure |
Quantum Chemistry
Enriching Quantum Chemistry with Mathcad, Part II  Rioux, Frank
Using Mathcad software to help students understand quantum chemistry.
Rioux, Frank J. Chem. Educ. 1995, 72, 327.
Quantum Chemistry
Isoelectronic Series: The Stability of Their Members  Sima, Jozef
Explanation for the existence and stability of isoelectronic series members.
Sima, Jozef J. Chem. Educ. 1995, 72, 310.
Atomic Properties / Structure |
Thermodynamics |
Quantum Chemistry
What's the Use of All This Theory? The Role of Quantum Mechanics in High School Chemistry Textbooks  Shiland, Thomas W.
Analysis of the role that quantum mechanics plays in high school chemistry texts; discussion of the emphasis of memorizing over understanding in high school chemistry texts.
Shiland, Thomas W. J. Chem. Educ. 1995, 72, 215.
Quantum Chemistry |
Theoretical Chemistry
Put the Body to Them!  Perkins, Robert R.
Examples of chemistry demonstrations involving student participation, including quantized states and systems, boiling point trends, intermolecular vs. intramolecular changes, polar/nonpolar molecules, enantiomers and diastereomers, and chromatography.
Perkins, Robert R. J. Chem. Educ. 1995, 72, 151.
Chromatography |
Physical Properties |
Phases / Phase Transitions / Diagrams |
Molecular Properties / Structure |
Chirality / Optical Activity |
Quantum Chemistry |
Diastereomers |
Enantiomers
Momentum Distributions for a Particle in a Box  Liang, Ying Q.; Zhang, Hong; Dardenne, Yves X.
Analysis of momentum distributions for systems in energy eigenstates of the particle-in-a-box Hamiltonian.
Liang, Ying Q.; Zhang, Hong; Dardenne, Yves X. J. Chem. Educ. 1995, 72, 148.
Quantum Chemistry
Quantum Mechanics in Chemistry (Schatz, George C.; Ratner, Mark A.)  Kestner, Neil R.
For physicists, chemists, and materials science graduate students in a second or third course in quantum mechanics.
Kestner, Neil R. J. Chem. Educ. 1994, 71, A82.
Quantum Chemistry
Quantum Chemistry, Second Edition (Lowe, John P.)  Goodfriend, Paul Louis
Text most appropriate for chemists interested in applying quantum mechanics in a qualitative way to organic chemistry and in understanding the successes and limitations of predictions using molecular orbital calculations.
Goodfriend, Paul Louis J. Chem. Educ. 1994, 71, A82.
Quantum Chemistry
Quantum Field Theory: A Modern Introduction (Kaku, Michio)  
Monograph.
J. Chem. Educ. 1994, 71, A54.
Quantum Chemistry
The Physical Chemistry Sequence at Liberal Arts Colleges: The Lake Forest College Approach  Shields, George C.
In this paper the author describes efforts at Lake Forest College to revamp the physical chemistry course.
Shields, George C. J. Chem. Educ. 1994, 71, 951.
Quantum Chemistry |
Kinetics |
Thermodynamics |
Spectroscopy
Some Analogies for Teaching Atomic Structure at the High School Level  Goh, Ngoh Khang; Chia, Lian Sai; Tan, Daniel
Analogies for orbitals, Hund's rule, and the four quantum numbers.
Goh, Ngoh Khang; Chia, Lian Sai; Tan, Daniel J. Chem. Educ. 1994, 71, 733.
Atomic Properties / Structure |
Quantum Chemistry
Multimedia Chemistry Lectures  Whitnell, Robert M.; Fernandes, Eric A.; Almassizadeh, Farshad; Love, John J. C.; Dugan, Brookie M.; Sawrey, Barbara A.; Wilson, Kent R.
Development of a full set of multimedia lectures for the second quarter of a two-quarter physical chemistry sequence.
Whitnell, Robert M.; Fernandes, Eric A.; Almassizadeh, Farshad; Love, John J. C.; Dugan, Brookie M.; Sawrey, Barbara A.; Wilson, Kent R. J. Chem. Educ. 1994, 71, 721.
Quantum Chemistry |
Spectroscopy |
Statistical Mechanics
Using the Franck-Hertz Experiment To Illustrate Quantization: Energy States of the Neon Atom by Electron Impact  Kash, Michael M.; Shields, George C.
The Franck-Hertz experiment shows directly that quantized energy levels in an atom are real, not just optical artifacts.
Kash, Michael M.; Shields, George C. J. Chem. Educ. 1994, 71, 466.
Quantum Chemistry |
Atomic Properties / Structure
Electronic Absorptions of C60: A Quantum-Mechanical Model  Ball, David W.
Predicting changes in the energy levels of the pi electrons in C60 using the energies of a particle confined to rotation in three-dimensions.
Ball, David W. J. Chem. Educ. 1994, 71, 463.
Quantum Chemistry
How Does Light Absorption Intensity Depend on Molecular Size?  Light, Linda B.; Huebner, Jay S.; Vergenz, Robert A.
Comparisons of transition moments, molecular lengths, and results of particle in a box calculations illustrate pedagogically useful connections between spectroscopy and quantum mechanical theory.
Light, Linda B.; Huebner, Jay S.; Vergenz, Robert A. J. Chem. Educ. 1994, 71, 105.
Molecular Properties / Structure |
Spectroscopy |
Quantum Chemistry
Models of 2-Butanone: Using Graphics To Illustrate Complementary Approaches to Molecular Structure and Reactivity  Hanks, T. W.
157. Ways in which a graphics workstation can be used to illustrate various concepts of molecular structure.
Hanks, T. W. J. Chem. Educ. 1994, 71, 62.
Aldehydes / Ketones |
Molecular Properties / Structure |
Molecular Modeling |
Molecular Mechanics / Dynamics |
Stereochemistry |
Quantum Chemistry |
MO Theory
A New Approach To Teaching Organic Chemical Mechanisms  Wentland, Stephen H.
Describing the mechanisms of organic reactions using five simple steps or operations.
Wentland, Stephen H. J. Chem. Educ. 1994, 71, 3.
Mechanisms of Reactions |
Addition Reactions |
Nucleophilic Substitution |
Electrophilic Substitution |
Elimination Reactions |
Resonance Theory |
Molecular Properties / Structure
Interfacing atomic absorption instruments to a PC for student laboratories   Kokosa, John M.; Dery, Keith M.
Presentation of a simple Basic language program to interface the PE-5000AA (Perkin-Elmer atomic absorption instruments) to a PC.
Kokosa, John M.; Dery, Keith M. J. Chem. Educ. 1993, 70, A185.
Atomic Properties / Structure |
Atomic Spectroscopy |
Quantum Chemistry
Wave functions for hydrogen atomic orbitals using Mathcad  Turner, Dean E.
The writer testifies to the pedagogical value of using Mathcad to understand chemistry.
Turner, Dean E. J. Chem. Educ. 1993, 70, A185.
Atomic Properties / Structure |
Quantum Chemistry |
Chemometrics
Quantum chemistry, Fourth Edition (Levine, Ira N.)  Finkel, Edward
Review of a fourth edition text that proves itself user friendly.
Finkel, Edward J. Chem. Educ. 1993, 70, A145.
Quantum Chemistry
Investigating the harmonic oscillator using Mathematica   Bruce, James J.; Anderson, Bruce D.
Computer algebra systems have recently been adapted to facilitate learning in the quantum mechanics portion of physical chemistry.
Bruce, James J.; Anderson, Bruce D. J. Chem. Educ. 1993, 70, A122.
Quantum Chemistry |
Mathematics / Symbolic Mathematics |
Chemometrics |
MO Theory |
Atomic Properties / Structure
The generation of 2-D and 3-D electron density maps using high performance computing technology   Denniston, Michael L.
Describes a method for producing computer-generated images that show the buildup of electron density at any position within a molecular structure.
Denniston, Michael L. J. Chem. Educ. 1993, 70, A76.
MO Theory |
Quantum Chemistry
Vibrational-rotational spectra: Simultaneous generation of HCl, DCl, HBr, and DBr.  Ganapathisubramanian, N.
Details of the experiment along with a brief discussion of the obtained results are presented in this paper.
Ganapathisubramanian, N. J. Chem. Educ. 1993, 70, 1035.
Quantum Chemistry |
Isotopes |
Molecular Properties / Structure
Do our students really understand the Hammett equation?   Schwan, Adrian L.
In this author's experience, many students can proceed through text questions dealing with the Hammett equation without having a full understanding of the Hammett analysis. He offers a question that enables students to gain a better appreciation of this concept.
Schwan, Adrian L. J. Chem. Educ. 1993, 70, 1001.
Chemometrics |
Resonance Theory |
Constitutional Isomers
How a photon is created or absorbed  Henderson, Giles; Rittenhouse, Robert C.; Wright, John C.; Holmes, Jon L.
This is a review of an electronic version of a paper that was published by the same title in this Journal in 1979.
Henderson, Giles; Rittenhouse, Robert C.; Wright, John C.; Holmes, Jon L. J. Chem. Educ. 1993, 70, 978.
Photochemistry |
Quantum Chemistry
2-D wave packets and the Heisenberg uncertainty principle  Henderson, Giles
A computer program allows students to verify/discover relationships within the Heisenberg uncertainty principle.
Henderson, Giles J. Chem. Educ. 1993, 70, 972.
Quantum Chemistry |
Atomic Properties / Structure
Slater's rules and electron configurations   Tudela, David
Slater's rules may be useful, but may lead to misconceptions about 4th row elements.
Tudela, David J. Chem. Educ. 1993, 70, 956.
Atomic Properties / Structure |
Quantum Chemistry
Introducing chemistry to chemical engineering students   Bottani, Eduardo Jorge
Description of changes introduced to a general chemistry course for chemical engineering students.
Bottani, Eduardo Jorge J. Chem. Educ. 1993, 70, 935.
Quantum Chemistry |
Materials Science
Tunneling in a quartic, symmetric, double well potential: A simple solution using a hermite basis  Verguilla-Berdecia, Luis A.
Using the Galerkin variational method over the more popular Rayleigh-Ritz method offers several advantages in the classroom.
Verguilla-Berdecia, Luis A. J. Chem. Educ. 1993, 70, 928.
Quantum Chemistry |
Mathematics / Symbolic Mathematics
Theories of electronic structure in the Pauli-correlated approximation  Harbola, Manoj K.; Sahni, Viraht
The authors extends Slater's ideas to achieve closer approximations for ground state energies.
Harbola, Manoj K.; Sahni, Viraht J. Chem. Educ. 1993, 70, 920.
Quantum Chemistry |
Atomic Properties / Structure
The variational principle illustrated by simple examples  Bendazzoli, G. L.
The application of the quantum variational principle is worked out in closed analytical form using two examples.
Bendazzoli, G. L. J. Chem. Educ. 1993, 70, 912.
Atomic Properties / Structure |
Quantum Chemistry
Enriching quantum chemistry with Mathcad  Rioux, Frank
A review of a program that offers a wide variety of applications in the undergraduate chemistry curriculum.
Rioux, Frank J. Chem. Educ. 1993, 70, 902.
Quantum Chemistry
Study of relativistic effects in atoms and molecules by the kinetically balanced LCAO approach: Ground state of hydrogen and of hydrogenic atoms in Slater and Gaussian basis functions  Pisani, Lorenzo; Andre, Jean-Marie; Andre, Marie-Claude; Clementi, Enrico
The Dirac theory of the hydrogen atom and hydrogenics is revisted.
Pisani, Lorenzo; Andre, Jean-Marie; Andre, Marie-Claude; Clementi, Enrico J. Chem. Educ. 1993, 70, 894.
Mathematics / Symbolic Mathematics |
MO Theory |
Atomic Properties / Structure |
Quantum Chemistry
Banish quantum mechanics from general chemistry?   Schaefer, Henry F., III.
Is the subject of quantum mechanics unteach-able at the general level? This author disagrees with a previous article in which a case was made for removing quantum mechanics from general chemistry.
Schaefer, Henry F., III. J. Chem. Educ. 1993, 70, 782.
Atomic Spectroscopy |
Quantum Chemistry
Quantum barrier  Lloyd, David A.
A review of software that helps students visualize wave functions.
Lloyd, David A. J. Chem. Educ. 1993, 70, 762.
Quantum Chemistry
Pictorial analogies VII: Quantum numbers and orbitals   Fortman, John J.
Quantum number n is related to the size of a house, l is related to the shape of a house, and m is compared to the direction the house is facing. Pictures are included.
Fortman, John J. J. Chem. Educ. 1993, 70, 649.
Quantum Chemistry |
Atomic Properties / Structure
Pictorial analogies VI: Radial and angular wave function plots   Fortman, John J.
The distribution of an electron around a nucleus is likened to a friend who enjoys eating at restaurants ... especially those close to his/her home.
Fortman, John J. J. Chem. Educ. 1993, 70, 549.
Atomic Properties / Structure |
Quantum Chemistry
Synthesis and optical properties of quantum-sized metal sulfide particles in aqueous solution  Nedelijkovic, J. M.; Patel, R. C.; Kaufman, P.; Joyce-Pruden, C.; O'Leary, N.
A laboratory activity that draws attention to the growing field of "small-particle" research.
Nedelijkovic, J. M.; Patel, R. C.; Kaufman, P.; Joyce-Pruden, C.; O'Leary, N. J. Chem. Educ. 1993, 70, 342.
Semiconductors |
Quantum Chemistry |
MO Theory |
Colloids
The interpretation of quantum theory to beginners   Harrison, Aline M. (Lindy)
Students need a visual model to understand pi bonds: hot dog buns make good analogies.
Harrison, Aline M. (Lindy) J. Chem. Educ. 1993, 70, 260.
Quantum Chemistry |
MO Theory
The nature of distribution functions for colliding systems: Calculation of averaged properties  Smith, Mark A.
Traditional treatment of bulk behavior of chemical systems may often be only marginally suitable. The author proposes that learning the correspondence between isolated-molecule quantum mechanical properties and properties of an ensemble of such species may provide students with greater insights.
Smith, Mark A. J. Chem. Educ. 1993, 70, 218.
Quantum Chemistry |
Thermodynamics
A Simplified Version of a Classic Proton Exchange NMR Experiment  Pagnotta, Marco; Carter, James; Armsby, Carrie
A simple upgrade of a classic alcohol exchange experiment that demonstrates changes in chemical shift, spin-spin coupling, and integration for use as an introduction to using NMR.
Pagnotta, Marco; Carter, James; Armsby, Carrie J. Chem. Educ. 1993, 70, 162.
NMR Spectroscopy |
Quantum Chemistry
Visualizing the Variation Principle: An Intuitive Approach to Interpreting the Theorem in Geometric Terms  Parson, Robert
The author shows the appeal of the geometric interpretation of linear algebra mathematical methods by using it to demonstrate the simple and extended forms of the variation principle. This allows non intuitive results in quantum chemistry to be illustrated simply and precisely.
Parson, Robert J. Chem. Educ. 1993, 70, 115.
Chemometrics |
Quantum Chemistry |
Mathematics / Symbolic Mathematics
On a Relation between the Heisenberg and deBroglie Principles  Ludwig, Oliver G.
Author suggests a way of looking at the wave-particle duality with a more concrete application of both relations and an insightful interpretation of the deBroglie principle for use in general chemistry.
Ludwig, Oliver G. J. Chem. Educ. 1993, 70, 28.
Quantum Chemistry
Quantum mechanics using Mathcad 3.0  Rioux, Frank
Three quantum mechanical calculation applications of Mathcad: numerical solutions for Schrodinger's equation, the linear variation method, and molecular orbital theory.
Rioux, Frank J. Chem. Educ. 1992, 69, A240.
Quantum Chemistry |
Mathematics / Symbolic Mathematics |
MO Theory
Quanta: A Handbook of Concepts, Second Edition (Atkins, P.W.)  Goddard, John D.
This handbook is a unique source of the sorts of explanations we should all like to give "off the cuff" for the quantum mechanical phenomena of importance in our various areas of chemistry.
Goddard, John D. J. Chem. Educ. 1992, 69, A167.
Quantum Chemistry
Teaching quantum mechanics with Theorist   Breneman, G. L.; Parker, O. J.
The algebra and graphics package for the Macintosh Theorist is a useful tool in teaching basic quantum mechanics in undergraduate physical chemistry.
Breneman, G. L.; Parker, O. J. J. Chem. Educ. 1992, 69, A4.
Quantum Chemistry
Davidsoniana Jones and the cult of the curved arrow  Brisbois, Ronald G.
Puzzles to help students understand valence bond theory, resonance, and tautomerism.
Brisbois, Ronald G. J. Chem. Educ. 1992, 69, 971.
Resonance Theory
A simple quantum mechanical model that illustrates the Jahn-Teller effect  Senn, Peter
The Jahn-Teller distortion applied to cyclobutadiene.
Senn, Peter J. Chem. Educ. 1992, 69, 819.
Quantum Chemistry |
Alkenes
Animated demonstrations.  Pavlik, Philip I.
A collection of five programs - the first three help students gain a better understanding of quantum mechanical behavior by allowing them to observe it graphically; the last two illustrate on an atomic scale salt dissolution and crystal cleavage.
Pavlik, Philip I. J. Chem. Educ. 1992, 69, 637.
Quantum Chemistry |
Solutions / Solvents |
Precipitation / Solubility |
Crystals / Crystallography
The nature of the chemical bond-Once more (3).  Scerri, E. R.
Whether or not the aufbau principle is an illusion, as Ogilvie calls it, should be thoroughly investigated.
Scerri, E. R. J. Chem. Educ. 1992, 69, 602.
Quantum Chemistry
The nature of the chemical bond-Once more (2).  Scott, J. M. W.
The mathematical description of chemical phenomena via quantum mechanics is no less obscure than its purely verbal counterpart, for at some point, the abstract mathematics must be translated into terms familiar to chemists or remain at a level of abstraction that is virtually useless to the chemist working at the bench.
Scott, J. M. W. J. Chem. Educ. 1992, 69, 600.
Quantum Chemistry
The nature of the chemical bond-Once more (1).  Edmiston, Clyde.
The original article is a classic case of incorrect conclusions drawn from largely correct facts.
Edmiston, Clyde. J. Chem. Educ. 1992, 69, 600.
Quantum Chemistry |
MO Theory
A note on the Schrdinger representation of the momentum and energy operators  Chow, Tai L.
Observables in quantum mechanics can not be regarded as ordinary algebraic variables as in classical mechanics; instead, every observable can be represented by an operator.
Chow, Tai L. J. Chem. Educ. 1992, 69, 537.
Nomenclature / Units / Symbols |
Quantum Chemistry
The nature of the chemical bond - 1992  Pauling, Linus
Commentary on errors in an earlier article on the nature of the chemical bond.
Pauling, Linus J. Chem. Educ. 1992, 69, 519.
Covalent Bonding |
Quantum Chemistry |
Atomic Properties / Structure |
Molecular Properties / Structure
Experiment in quantization: Atomic line spectra  Shields, George C.; Kash, Michael M.
This experiment offers a simple and visual method for determining the wavelength of spectral lines.
Shields, George C.; Kash, Michael M. J. Chem. Educ. 1992, 69, 329.
Atomic Properties / Structure |
Quantum Chemistry |
Spectroscopy
More about the particle-in-a-box system: The confinement of matter and the wave-particle dualism  Volkamer, Klaus; Lerom, Michael W.
Since the particle-in-a-box system (PIB model) is mathematically so simple, it can be used to provide illustrations of many important quantum mechanical concepts without obscuring the principles with mathematical details.
Volkamer, Klaus; Lerom, Michael W. J. Chem. Educ. 1992, 69, 100.
Quantum Chemistry |
Atomic Properties / Structure
Introduction to a quantum mechanical harmonic oscillator using a modified particle-in-a-box problem  Blanck, Harvey F.
It is possible to create a hybrid problem having the simplicity of the particle-in-a-one-dimensional-box problem and energy level spacing similar to those of the harmonic oscillator.
Blanck, Harvey F. J. Chem. Educ. 1992, 69, 98.
Quantum Chemistry
Quantum mechanics with a spreadsheet   Rioux, Frank
This note describes an integration algorithm developed by Boleman which is accurate and very easy to program to solve the Schrodinger equation.
Rioux, Frank J. Chem. Educ. 1991, 68, A282.
Chemometrics |
Quantum Chemistry
Direct solution of Schroedinger equation for vibration via spreadsheet   Knudson, Stephen K.
A look at software that provides direct solution of Schroedinger equation for vibration via spreadsheet.
Knudson, Stephen K. J. Chem. Educ. 1991, 68, A39.
Quantum Chemistry |
Atomic Properties / Structure
Spontaneous detonation of a mixture of two odd electron gases   Briggs, Thomas S.
Instructions for safe detonation of ClO2 and NO (the fastest known reaction between two stable molecules at room temperature).
Briggs, Thomas S. J. Chem. Educ. 1991, 68, 938.
Reactions |
Resonance Theory
Simple derivation of the Heller-McConnell equation  Dai, Sheng
Description of a simple derivation of the Heller-McConnell equation by perturbation theory.
Dai, Sheng J. Chem. Educ. 1991, 68, 894.
Chemometrics |
Quantum Chemistry |
Atomic Properties / Structure
Explaining resonance - a colorful approach  Abel, Kenton B.; Hemmerlin, William M.
An analogy using color to help students understand that a resonance molecule does not shift back and forth between Lewis Structures, but is in fact a hybrid of the two structures.
Abel, Kenton B.; Hemmerlin, William M. J. Chem. Educ. 1991, 68, 834.
Resonance Theory |
Lewis Structures |
Molecular Properties / Structure
Describing electron distribution in the hydrogen molecule: A new approach  Willis, Christopher J.
A treatment of electron distribution in the hydrogen molecule that gives a better picture of the difference between bonding and antibonding and the consequent differences in energy.
Willis, Christopher J. J. Chem. Educ. 1991, 68, 743.
Atomic Properties / Structure |
MO Theory |
Quantum Chemistry
Atomic orbitals   Senn, Peter
Nelson's paper may contain some misconceptions regarding quantum theory.
Senn, Peter J. Chem. Educ. 1991, 68, 710.
Quantum Chemistry
Understanding molecular orbital wave functions in terms of resonance structures  Karafiloglou, Padeleimon; Ohanessian, Gilles
This paper presents an inductive but simple derivation of what we call "Moffitt's theorem" which has proved to be easy to understand by students who then enjoy "translating" MO wave functions into more familiar resonance structures.
Karafiloglou, Padeleimon; Ohanessian, Gilles J. Chem. Educ. 1991, 68, 583.
MO Theory |
Atomic Properties / Structure |
Quantum Chemistry |
Chemometrics
Determination of carbon-carbon bond length from the absorption spectra of cyanine dyes  Moog, Richard S.
A new method of analyzing the traditional conjugated dyes absorption experiment provides a method for calculating the average bond length along a polymethine chain.
Moog, Richard S. J. Chem. Educ. 1991, 68, 506.
Dyes / Pigments |
Molecular Properties / Structure |
Quantum Chemistry
Two-dimensional atomic and molecular orbital displays using Mathematica  Cooper, Randolph; Casanova, Joseph
126. Bits and pieces, 46. The shapes of atomic and molecular orbital wave functions can be explored using the new mathematics application program, Mathematica.
Cooper, Randolph; Casanova, Joseph J. Chem. Educ. 1991, 68, 487.
Atomic Properties / Structure |
MO Theory |
Quantum Chemistry |
Molecular Properties / Structure
Very large hydrogen atoms in interstellar space  Clark, David B.
The Bohr model for H atoms has a vital connection to quantum mechanics.
Clark, David B. J. Chem. Educ. 1991, 68, 454.
Atomic Properties / Structure |
Quantum Chemistry |
Astrochemistry
Aufbau mnemonics   Scerri, Eric R.
Assignment of electron configurations represents an approximation that is inconsistent with quantum mechanics.
Scerri, Eric R. J. Chem. Educ. 1991, 68, 445.
Quantum Chemistry |
Atomic Properties / Structure
Molecular paramagnetic resonance of gas-phase nitric oxide  Whittaker, James W.
Good undergraduate labs should educate young chemists in the methods and concepts of current research. Due to rising cost of equipment, this may be difficult to do. This author offers an experiment that features relevance to current research and can be conducted without great cost.
Whittaker, James W. J. Chem. Educ. 1991, 68, 421.
Magnetic Properties |
Atomic Properties / Structure |
Quantum Chemistry |
EPR / ESR Spectroscopy |
Gases
Bright-line spectrum analogy   Samsa, Richard A.
An analogy for bright-line emission using common items, such as sand and an eraser.
Samsa, Richard A. J. Chem. Educ. 1991, 68, 412.
Atomic Properties / Structure |
Photochemistry |
Quantum Chemistry
Aufbau rewritten.  Singh, Ramsharan; Dikshit, S. K.
A handy little chart to help with learning ground-state electron configurations.
Singh, Ramsharan; Dikshit, S. K. J. Chem. Educ. 1991, 68, 396.
Atomic Properties / Structure |
Quantum Chemistry
The disco analogy   Battino, Rubin
A fantastic idea in helping students visualize the quantum mechanical model of the atom.
Battino, Rubin J. Chem. Educ. 1991, 68, 285.
Atomic Properties / Structure |
Quantum Chemistry
Alternative flame test procedures  Barnes, Zexia K.
An alternative to using Nichrome wire where the limited volume of solution delivered makes it difficult to see the color in the flame.
Barnes, Zexia K. J. Chem. Educ. 1991, 68, 246.
Atomic Properties / Structure |
Quantum Chemistry |
Photochemistry
A new method of deducing atomic spectroscopic terms: The method of number arrangement  Sen, Zhao; Kemin, Zheng; Fenglin, Wu; Yinze, Zhi
A new method that solves the problems of finding the atomic spectroscopic terms of equivalent configuration of multielectrons.
Sen, Zhao; Kemin, Zheng; Fenglin, Wu; Yinze, Zhi J. Chem. Educ. 1991, 68, 205.
Atomic Spectroscopy |
Atomic Properties / Structure |
Quantum Chemistry
Using the perturbed harmonic oscillator to introduce Rayleigh-Schrdinger perturbation theory  Sohlberg, Karl; Shreiner, David
Using the perturbed harmonic oscillator to introduce Rayleigh-Schrdinger perturbation theory.
Sohlberg, Karl; Shreiner, David J. Chem. Educ. 1991, 68, 203.
Quantum Chemistry |
Atomic Properties / Structure
On the interpretation of simple closed-shell and split-shell wave functions of atomic two-electron systems  ten Hoor, Marten J.
The phrase "different orbitals for different electrons" versus "different orbitals for the same electrons" which of the two is more pedagogically coherent.
ten Hoor, Marten J. J. Chem. Educ. 1991, 68, 197.
Atomic Properties / Structure |
Quantum Chemistry
The correct interpretation of Hund's rule as applied to "uncoupled states" orbital diagrams  Campbell, Mark L.
The application of Hund's rule by general chemistry students is appropriate as long as Hund's rule is interpreted correctly.
Campbell, Mark L. J. Chem. Educ. 1991, 68, 134.
Atomic Properties / Structure |
Quantum Chemistry
There are no such things as orbitals-Act two!  Simons, Jack
What is the role of molecular orbital theory in chemistry instruction?
Simons, Jack J. Chem. Educ. 1991, 68, 131.
MO Theory |
Atomic Properties / Structure |
Quantum Chemistry
Computing overlaps between nonorthogonal orbitals  David, Carl W.
Once required to understand where in space orbitals have positive and negative values, students' visual understanding of spatial properties of orbitals will be enhanced.
David, Carl W. J. Chem. Educ. 1991, 68, 129.
Atomic Properties / Structure |
Quantum Chemistry
Chemistry, spectroscopy, and the question of reduction  Scerri, Eric R.
Philosophical/ empistemilogical issues in chemistry.
Scerri, Eric R. J. Chem. Educ. 1991, 68, 122.
Periodicity / Periodic Table |
Atomic Properties / Structure |
Quantum Chemistry |
Spectroscopy |
Enrichment / Review Materials
Nuclear magnetic resonance spectroscopy of 2-chloroacrylonitrile: A simple AB spin system  Hoskins, L. C.
Using 2-chloroacrylonitrile to demonstrate the quantum mechanical basis of NMR spectra interpretation.
Hoskins, L. C. J. Chem. Educ. 1991, 68, 83.
Quantum Chemistry |
NMR Spectroscopy |
Molecular Properties / Structure
A computer-based approach to teaching quantum dynamics  Tanner, John J.
120. Using numerical integration of the time dependent Schroedinger equation to demonstrate the benefits of teaching dynamics in quantum chemistry courses.
Tanner, John J. J. Chem. Educ. 1990, 67, 917.
Quantum Chemistry
The H2 + Cl2 explosion as a chemical analogue of the photoelectric effect: A true quantum mechanical demonstration  Knox, Kerro
The photochemical hydrogen-chlorine reaction affords a good example of the quantum aspect of light and its interaction with matter.
Knox, Kerro J. Chem. Educ. 1990, 67, 897.
Reactions |
Quantum Chemistry |
Photochemistry
The two-dimensional particle in a box  Breneman, G. L.
Wave function and probability plots for different states of a particle in a square two-dimensional box.
Breneman, G. L. J. Chem. Educ. 1990, 67, 866.
Quantum Chemistry
Numerical solutions for Schroedinger's equation  Rioux, Frank
Four computer programs are used in 25 student exercises that provide an introduction to the numerical approach for solving Schroedinger's equation.
Rioux, Frank J. Chem. Educ. 1990, 67, 770.
Quantum Chemistry
Study of degenerate interacting levels by aid of the Liouville equation  Boulil, Khalida; Henri-Rousseau, Olivier; Boulil, Belkacem
This study will allow discussion of the steady and time-dependent states describing two degenerate interacting levels in terms of the first moments of the Hamiltonian.
Boulil, Khalida; Henri-Rousseau, Olivier; Boulil, Belkacem J. Chem. Educ. 1990, 67, 662.
Quantum Chemistry
How do electrons get across nodes? A problem in the interpretation of the quantum theory  Nelson, P. G.
Suggested responses to the question "How do electrons get across nodes?".
Nelson, P. G. J. Chem. Educ. 1990, 67, 643.
Quantum Chemistry |
Atomic Properties / Structure
Quantum mechanics and the nature of physical reality  Baggott, Jim
What is the wave function? Is it real? What kind of physical interpretation should it be given? Straight answers to these questions are not available.
Baggott, Jim J. Chem. Educ. 1990, 67, 638.
Quantum Chemistry
Valence-bond theory and chemical structure  Klein, Douglas J.; Trinajstic, Nenad
History of the development of VB theory, solid-state applications of VB theory, semiempirical VB models, VB theory in textbooks, and criticism of VB theory.
Klein, Douglas J.; Trinajstic, Nenad J. Chem. Educ. 1990, 67, 633.
Covalent Bonding |
Quantum Chemistry |
Solid State Chemistry
A new approach to the generation of sigma complex structures  Young, Joseph G.
An alternative to the electron pushing approach for determining intermediate resonance structures for electrophilic aromatic substitutions.
Young, Joseph G. J. Chem. Educ. 1990, 67, 550.
Aromatic Compounds |
Electrophilic Substitution |
Resonance Theory |
Mechanisms of Reactions
Calculating percent boundary surfaces for hydrogenlike s orbitals - An undergraduate computer assignment  Schwartz, Leslie J.
115. Bits and pieces, 44. This article describes a student programming exercise to calculate percent boundary surfaces for s orbitals.
Schwartz, Leslie J. J. Chem. Educ. 1990, 67, 504.
Quantum Chemistry |
Atomic Properties / Structure
The nature of the chemical bond--1990: There are no such things as orbitals!  Ogilivie, J. F.
The author discusses the fundamental principles of quantum mechanics, the laws and theories, and the relationship of quantum-mechanics to atomic and molecular structure, as well as their relevance to chemical education.
Ogilivie, J. F. J. Chem. Educ. 1990, 67, 280.
Quantum Chemistry |
Atomic Properties / Structure |
Molecular Properties / Structure
On the use of the adiabaticity concept to obtain approximate solutions of the Schrdinger equation  Morales, Daniel A.
In this paper the author discusses the use of the notion of adiabaticity to obtain approximate solutions of Schrdinger equation.
Morales, Daniel A. J. Chem. Educ. 1990, 67, 211.
Thermodynamics |
Quantum Chemistry
From "electrum" to positronium  Kragh, Helge
The present paper outlines the early history of the positronium concept, roughly from 1934 to the discovery in 1951.
Kragh, Helge J. Chem. Educ. 1990, 67, 196.
Atomic Properties / Structure |
Quantum Chemistry
Computational Quantum Chemistry (Hinchliffe, Alan)  Batt, Russell H.
Based on a "hands-on" Computational Quantum Chemistry course offered at the University of Manchester Institute of Science and Technology.
Batt, Russell H. J. Chem. Educ. 1989, 66, A205.
Computational Chemistry |
Quantum Chemistry
The scientists and the electron or a tale of duality (with apologies to John Godfrey Saxe)  Kelland, Janice
Poem on the wave / particle duality of the electron.
Kelland, Janice J. Chem. Educ. 1989, 66, 1030.
Quantum Chemistry
A useful diagram for teaching theoretical spectroscopic concepts  David, Carl W.
A diagram that neatly ties together several aspects of elementary quantum mechanics, spectroscopy, and statistical thermodynamics.
David, Carl W. J. Chem. Educ. 1989, 66, 665.
Spectroscopy |
Quantum Chemistry |
Thermodynamics
Another quantum number?  Perrino, Charles T.; Peterson, Donald L.
The presentation of the concept of "spin" in many textbooks is inconsistent, misleading, and in some cases even incorrect.
Perrino, Charles T.; Peterson, Donald L. J. Chem. Educ. 1989, 66, 623.
Quantum Chemistry
Questionable experiment - Questionable theory? (the author replies)  Sulkes, Mark
The possibility Ondrey brings up is intriguing and possibly important, but it does not seriously damage the pedagogy of the authors' experiment.
Sulkes, Mark J. Chem. Educ. 1989, 66, 533.
Quantum Chemistry
Questionable experiment - Questionable theory?  Ondrey, Gerald S.
The Boltzmann distribution is not verified experimentally as the author suggests.
Ondrey, Gerald S. J. Chem. Educ. 1989, 66, 532.
Quantum Chemistry
From quantum mechanical harmonic oscillators to classical ones through maximization of entropy  Boulil, B.; Henri-Rousseau, O.
Making the transition from quantum mechanical to classical behavior by considering the properties of a population of special excited oscillators that is fully quantum mechanical in nature, but near classical in behavior.
Boulil, B.; Henri-Rousseau, O. J. Chem. Educ. 1989, 66, 467.
Quantum Chemistry
A visual aid for teaching the resonance concept  Delvigne, Francis
Using "dot clouds" to represent electron densities and resonance in structures such as benzene.
Delvigne, Francis J. Chem. Educ. 1989, 66, 461.
Resonance Theory |
Aromatic Compounds
Application of the variational method to the particle-in-the box problem  Keeports, David
It is the purpose of this paper to consider a more general application of the variational method to the particle-in-the-box problem with polynomial trial functions.
Keeports, David J. Chem. Educ. 1989, 66, 314.
Quantum Chemistry
The multidimensional WKB method  Knudson, Stephen K.; Noid, D. W.
In this paper, the authors outline the WKB method for both one-dimensional and two-dimensional systems. The method is described and a simple application given.
Knudson, Stephen K.; Noid, D. W. J. Chem. Educ. 1989, 66, 133.
Quantum Chemistry
Accurate numerical solutions of the one-dimensional Schrdinger equation  Tellinghuisen, Joel
99. Bits and pieces, 39. Current numerical methods for the one-dimensional Schrdinger equation utilize algorithms that converge automatically and rapidly on solutions, easily yield part-per-million accuracy in eigenvalues and eigenfunctions, are applicable to any potential, and can be coded for microcomputer use in about 40 lines of BASIC code.
Tellinghuisen, Joel J. Chem. Educ. 1989, 66, 51.
Quantum Chemistry
Molecular orbitals on a spreadsheet  Van Houten, J.
This article will attempt to show that spreadsheets can be used even to do theoretical calculations.
Van Houten, J. J. Chem. Educ. 1988, 65, A315.
Theoretical Chemistry |
Computational Chemistry |
MO Theory |
Quantum Chemistry
Spreadsheet programming in introductory physical chemistry  Larrabee, C. E., Jr.; Sprague, Estel D.
The purpose of this paper is to illustrate the advantages of spreadsheet-based computer exercises in the teaching of the methodology of quantum and statistical mechanics.
Larrabee, C. E., Jr.; Sprague, Estel D. J. Chem. Educ. 1988, 65, A204.
Chemometrics |
Quantum Chemistry
A notation for orbitals  Stairs, Robert A.
Suggestions for orbital notation.
Stairs, Robert A. J. Chem. Educ. 1988, 65, 980.
MO Theory |
Atomic Properties / Structure |
Molecular Mechanics / Dynamics |
Quantum Chemistry
Proton power: An intuitive approach to the electronic structures of molecular hydrides  Fehlner, Thomas P.; Bowser, James R.
In this paper, the authors explore the united atom model's applicability to a variety of chemical systems and demonstrate its considerable value as a teaching tool.
Fehlner, Thomas P.; Bowser, James R. J. Chem. Educ. 1988, 65, 976.
MO Theory |
Atomic Properties / Structure |
Molecular Properties / Structure |
Quantum Chemistry
A lesser known one-parameter wave function for the helium sequence and the virial theorem  Li, Wai-Kee
In this note, a one-parameter trial function for the the treatment of the helium atom and helium-like ions is introduced.
Li, Wai-Kee J. Chem. Educ. 1988, 65, 963.
Chemometrics |
Quantum Chemistry |
Atomic Properties / Structure
Introduction to atomic structure: Demonstrations and labs  Ciparick, Joseph D.
This paper presents a sequence of demonstrations and activities that help offer evidence to students to scaffold an understanding of atomic structure.
Ciparick, Joseph D. J. Chem. Educ. 1988, 65, 892.
Atomic Properties / Structure |
Quantum Chemistry
A variational calculation based on a two electron atomic model  Martins, Luis J. A.
This paper presents a two-electron model from which a plausible approximate wave function may be built for the helium atom.
Martins, Luis J. A. J. Chem. Educ. 1988, 65, 861.
Quantum Chemistry |
Atomic Properties / Structure
Periodicity and some graphical insights on the tendency toward empty, half-full, and full subshells  Rich, Ronald L.; Suter, Robert W.
The authors share their treatment of classical thermodynamics and kinetics at the introductory level.
Rich, Ronald L.; Suter, Robert W. J. Chem. Educ. 1988, 65, 702.
Kinetics |
Thermodynamics |
Periodicity / Periodic Table |
Atomic Properties / Structure |
Quantum Chemistry
A simple mnemonic device for electron configuration  Grenda, Stanley C.
This visual device provides a great alternative to the usual way of remembering orbital order.
Grenda, Stanley C. J. Chem. Educ. 1988, 65, 697.
Atomic Properties / Structure |
Quantum Chemistry
Paradigms and plastic facts in the history of valence  Zavaleta, David
This article reviews the history of the development of valence concepts, paying attention to how much preconceived theory has influenced this development.
Zavaleta, David J. Chem. Educ. 1988, 65, 677.
Oxidation State |
Quantum Chemistry |
Covalent Bonding |
Noncovalent Interactions |
Descriptive Chemistry |
Valence Bond Theory
The Lewis electron-pair model, spectroscopy, and the role of the orbital picture in describing the electronic structure of molecules  Gallup, G. A.
The author addresses what one can expect quantum chemistry to say about the connections among spectroscopy, molecular structure, and the orbitals usually used to describe them.
Gallup, G. A. J. Chem. Educ. 1988, 65, 671.
MO Theory |
Quantum Chemistry |
Acids / Bases |
Spectroscopy
Analysis of potential energy surfaces  Fernandez, G. M.; Sordo, J. A.; Sordo, T. L.
Calculating a potential energy surface can be a formidable task; these authors offer a simplified exercise that can be used for beginning physical chemistry students that yields satisfactory results.
Fernandez, G. M.; Sordo, J. A.; Sordo, T. L. J. Chem. Educ. 1988, 65, 665.
Chemometrics |
Quantum Chemistry |
Molecular Properties / Structure |
Molecular Mechanics / Dynamics
Vivid flame tests   Ager, David J.; East, Michael B.; Miller, Robert A.
These authors share their idea for getting around typical drawbacks that occur during the flame test such as short-lived colors that might not be very intense.
Ager, David J.; East, Michael B.; Miller, Robert A. J. Chem. Educ. 1988, 65, 545.
Qualitative Analysis |
Atomic Properties / Structure |
Quantum Chemistry |
Descriptive Chemistry
A flame test demonstration device   Gouge, Edward M.
A simple homemade device that can improve the flame-test demonstrations.
Gouge, Edward M. J. Chem. Educ. 1988, 65, 544.
Atomic Properties / Structure |
Descriptive Chemistry |
Quantum Chemistry |
Qualitative Analysis
Flame colors demonstration   Peyser, John R.; Luoma, John R.
A simple and exciting display producing little smoke or ash.
Peyser, John R.; Luoma, John R. J. Chem. Educ. 1988, 65, 452.
Atomic Properties / Structure |
Qualitative Analysis |
Descriptive Chemistry |
Quantum Chemistry
Orbital energy levels in molecular hydrogen: A simple approach  Wills, Christopher J.
In this article, an attempt is made to give a logical presentation of the energetics involved in the formation of molecular hydrogen using concepts that should be familiar to every student beginning the study of molecular orbital theory. Experimental data on ionization energies and bond energies are emphasized throughout.
Wills, Christopher J. J. Chem. Educ. 1988, 65, 418.
MO Theory |
Quantum Chemistry |
Atomic Properties / Structure
Born-Oppenheimer and pseudo-Jahn-Teller effects as considered in the framework of the time-dependent adiabatic approximation: An intuitive approach  Boulil, B.; Henri-Rousseau, O.; Deumie, M.
The purpose of this paper is to show that neglecting the jumping probability in the time-dependent adiabatic approximation is equivalent to ignoring the matrix elements that are neglected in the Born-Oppenheimer adiabatic approximation.
Boulil, B.; Henri-Rousseau, O.; Deumie, M. J. Chem. Educ. 1988, 65, 395.
Quantum Chemistry |
Atomic Properties / Structure
The wave particle duality: Teaching via a visual metaphor  Bernstein, J.; Shaik, S. S.
Some popular 'optical illusions' can be used to help students understand the wave particle duality and will be sure to capture student interest and attention.
Bernstein, J.; Shaik, S. S. J. Chem. Educ. 1988, 65, 339.
Quantum Chemistry
The quantum story on postage stamps   Balfaur, Walter J.
The interplay between experiment and theory that lead to the development of quantum mechanics illustrates important issues in the history and philosophy of chemistry and has been recognized on postage stamps in countries like New Zealand, Canada, France, Sweden, USSR, USA, East and West Germany, Australia, Nicaragua, Denmark, Vatican, Spain, Uruguay, and Upper Volta.
Balfaur, Walter J. J. Chem. Educ. 1988, 65, 255.
Quantum Chemistry
The theoretical emperor is wearing the proper clothing! A detailed defense of teaching quantum chemical ideas in undergraduate chemistry courses   Edmiston, Clyde K.
The author of this provocative opinion piece defends current standard practice in teaching quantum chemistry.
Edmiston, Clyde K. J. Chem. Educ. 1988, 65, 219.
Quantum Chemistry
Electrical polarization in diatomic molecules  Dykstra, Clifford E.
A simply presented model that is tested against rigorous quantum chemical calculations on a realistic system accounts for most of the vibrational effects described in this paper.
Dykstra, Clifford E. J. Chem. Educ. 1988, 65, 198.
Quantum Chemistry |
Chemometrics
Potential energy surfaces   Tonge, Kenneth H.
Three exam questions, graded in difficulty, that explore the topic of potential energy surfaces to a greater depth than usual.
Tonge, Kenneth H. J. Chem. Educ. 1988, 65, 65.
Quantum Chemistry |
Photochemistry |
Chemometrics |
Administrative Issues |
Biophysical Chemistry |
Thermodynamics
Ionization potentials for isoelectronic series  Agmon, Noam
A close look at the concept of ionization potentials.
Agmon, Noam J. Chem. Educ. 1988, 65, 42.
Electrochemistry |
Atomic Properties / Structure |
Chemometrics |
Quantum Chemistry
Order out of chaos: Shapes of hydrogen orbitals.  Breneman, G. L.
Looking at the pattern that guides orbital shapes so that the shapes can be understood and explained to students, abandoning the need for blind memorization.
Breneman, G. L. J. Chem. Educ. 1988, 65, 31.
Atomic Properties / Structure |
Quantum Chemistry
Orbital plots of the hydrogen atom  Liebl, Michael
89. Bits and pieces, 36. The software described in this article enable a 48K Apple II with a single disk drive to plot the orbitals of the hydrogen atom in one, two, or three dimensions. This visualization of orbitals allows students to understand their importance in understanding chemistry.
Liebl, Michael J. Chem. Educ. 1988, 65, 23.
Atomic Properties / Structure |
Quantum Chemistry
Variational energy lowering may increase Hamiltonian dispersion  Blaise, Paul; Henri-Rousseau, Olivier
Illustration of the fact that lowering the energy by variational method is not a proof but only a presumption.
Blaise, Paul; Henri-Rousseau, Olivier J. Chem. Educ. 1988, 65, 9.
Quantum Chemistry |
Atomic Properties / Structure |
Chemometrics
Ab initio calculations on a microcomputer  Reed, Lynne H.; Murphy, Arthur R.
86. Bits and pieces, 35. Program that performs a Hartee-Fock-Roothaan calculation for a two-electron diatomic molecule on Apple II+ and IIe computers.
Reed, Lynne H.; Murphy, Arthur R. J. Chem. Educ. 1987, 64, 789.
Mathematics / Symbolic Mathematics |
Quantum Chemistry |
Molecular Properties / Structure |
Chemometrics |
Laboratory Computing / Interfacing
Exercises in quantum mechanics  Rioux, Frank
86. Bits and pieces, 35. BASIC program in which a Euler finite difference approximation is used to obtain numerical solutions for a variety of quantum mechanical problems.
Rioux, Frank J. Chem. Educ. 1987, 64, 789.
Quantum Chemistry |
Atomic Properties / Structure |
Chemometrics
Audio frequency measurements for heat capacity ratios using Apple II  St. Louis, Robert V.
86. Bits and pieces, 35. Program that uses Apple II plus and IIe computers to measure the frequency of sound waves in the experiment "Heat Capacity Ratios for Gases".
St. Louis, Robert V. J. Chem. Educ. 1987, 64, 788.
Calorimetry / Thermochemistry |
Physical Properties |
Gases |
Quantum Chemistry |
Laboratory Computing / Interfacing
What is the physical significance of the pictures representing the Grotthus H+ conductance mechanism?  Hertz, H. G.; Braun, B. M.; Muller, K. J.; Maurer, R.
Critique of the "Grotthus mechanism" and a constructive argument to arrive at the correct understanding of the problem.
Hertz, H. G.; Braun, B. M.; Muller, K. J.; Maurer, R. J. Chem. Educ. 1987, 64, 777.
Acids / Bases |
Quantum Chemistry |
Water / Water Chemistry
Electronic spectra of cis and trans disubstituted octahedral chromium(III) complexes: An advanced inorganic chemistry experiment  Teixidor, Francesc; Casabo, Jaume; Solans, Andreu
Among the most dramatic examples that show the power of electronic spectra to elucidate stereochemistry are the spectra of cis and trans distributed octahedral complexes of Cr(III) or Co(III).
Teixidor, Francesc; Casabo, Jaume; Solans, Andreu J. Chem. Educ. 1987, 64, 461.
Stereochemistry |
Diastereomers |
Coordination Compounds |
Spectroscopy |
Group Theory / Symmetry |
Quantum Chemistry |
Synthesis
Atomic and molecular spectra using Polaroid films: A physical chemistry experiment  Rappon, Manit; Greer, John M.
The use of Polaroid films makes it possible for students to conduct atomic and molecular spectroscopic experiments within one normal lab period; includes instructions for modifying a Polaroid camera to fit the photographic plate holder of a spectrograph.
Rappon, Manit; Greer, John M. J. Chem. Educ. 1987, 64, 453.
Spectroscopy |
Quantum Chemistry
A good example of the Franck-Condon principle  Ahmed, Fakhruddin
The spectroscopy of diatomic bismuth in solid argon matrices provides a very nice example of the Franck-Condon principle in action.
Ahmed, Fakhruddin J. Chem. Educ. 1987, 64, 427.
Molecular Modeling |
Quantum Chemistry |
Spectroscopy
Electron spectroscopic methods in teaching  Allan, Michael
Presents several spectra in a format suitable for teaching applications with the intention of promoting the use of electron energy-loss spectroscopy in teaching the electronic structure of atoms and molecules at an elementary level.
Allan, Michael J. Chem. Educ. 1987, 64, 418.
Spectroscopy |
Quantum Chemistry |
Photochemistry |
Atomic Properties / Structure |
Molecular Properties / Structure |
MO Theory
Potential energy surfaces  Moore, C. E.; Banks, Allan; Jaffe, H. H.
It appears that it is not generally recognized that all molecules with the same molecular formula represent local minima on a single PE surface.
Moore, C. E.; Banks, Allan; Jaffe, H. H. J. Chem. Educ. 1987, 64, 395.
Quantum Chemistry |
Molecular Properties / Structure
Origin of the term "quantum" (the author replies)  Bent, Henry A.
Origin of the term "quantum".
Bent, Henry A. J. Chem. Educ. 1987, 64, 383.
Nomenclature / Units / Symbols |
Quantum Chemistry
Origin of the term "quantum"  Kauffman, George B.
Quantum can be used to denote either very small or very large amounts.
Kauffman, George B. J. Chem. Educ. 1987, 64, 383.
Nomenclature / Units / Symbols |
Quantum Chemistry
Where is the link between quantum mechanical and thermodynamical adiabaticity?  Boudlil, B., Deumie, M.; Henri Rousseau, O.
Establishes the relationship between the term adiabatic as defined in quantum mechanics and thermodynamics.
Boudlil, B., Deumie, M.; Henri Rousseau, O. J. Chem. Educ. 1987, 64, 311.
Quantum Chemistry |
Thermodynamics |
Statistical Mechanics |
Gases
Particle in an equilateral triangle: Exact solution of a nonseparable problem  Li, Wai-Kee; Blinder, S. M.
The quantum-mechanical problem of a particle in an equilateral triangle.
Li, Wai-Kee; Blinder, S. M. J. Chem. Educ. 1987, 64, 130.
Quantum Chemistry
Two-parameter wave function for the helium sequence  Li, Wai-Kee
Even though the mathematics involved in employing the two-parameter functions is relatively simple, it does not yield satisfying results.
Li, Wai-Kee J. Chem. Educ. 1987, 64, 128.
Quantum Chemistry
Reception of Kasimir Fajans's quanticule theory of the chemical bond: A tragedy of a scientist  Hurwic, Jozef
Because the quantum theory preceded it and its scope was limited, the chemical community never accepted Fajans's quanticule theory of the chemical bond
Hurwic, Jozef J. Chem. Educ. 1987, 64, 122.
Quantum Chemistry |
Covalent Bonding
Calculation of Franck-Condon factors for undergraduate quantum chemistry  Dunbrack, Roland L., Jr.
These authors share an assignment they use in their experimental physical chemistry course that has been successful in showing undergraduates the usefulness of a computer in quantum mechanics and in teaching the concepts of eigenfunction expansions of wavefunctions and the principles of spectroscopy.
Dunbrack, Roland L., Jr. J. Chem. Educ. 1986, 63, 953.
Quantum Chemistry |
Atomic Properties / Structure
Theoretical study of the vibrational-rotational spectra of diatomic molecules: A quantum chemistry experiment  Lucas, Jose M.; Mota, Fernando; Novoa, Juan J.
One of the most common problems in an introductory course on quantum chemistry is the lack of a physical insight of the theoretical methods introduced in it on the part of the students. This paper presents a methodology that can illustrate the way in which quantum chemistry can help the experimental chemist.
Lucas, Jose M.; Mota, Fernando; Novoa, Juan J. J. Chem. Educ. 1986, 63, 919.
Quantum Chemistry |
Theoretical Chemistry
Is the theoretical emperor really wearing any clothes?   Sanderson, R. T.
The author asserts that general chemistry material both pushes material of doubtful value and omits material that is useful to many.
Sanderson, R. T. J. Chem. Educ. 1986, 63, 845.
Theoretical Chemistry |
Quantum Chemistry |
Atomic Properties / Structure |
Covalent Bonding |
Ionic Bonding |
Noncovalent Interactions
A model of uncertainty   Rickard, Douglas D.
Photographs can make good analogies for the uncertainty principle.
Rickard, Douglas D. J. Chem. Educ. 1986, 63, 833.
Quantum Chemistry
EPR spectroscopy of MnZ+:CaO: An advanced physical chemistry laboratory experiment  Moore, R.; DiMagno, S. G.; Yoon, H. W.
These authors have developed an EPR spectroscopy experiment that they have found to be well suited to the undergraduate physical chemistry lab.
Moore, R.; DiMagno, S. G.; Yoon, H. W. J. Chem. Educ. 1986, 63, 818.
Spectroscopy |
Quantum Chemistry |
Atomic Properties / Structure |
Chemometrics |
EPR / ESR Spectroscopy
The particle in a box revisited  El-Issa, H. D.
In this article the authors propose to introduce some of the important concepts of quantum chemistry by examining the "particle-in-a-box" model.
El-Issa, H. D. J. Chem. Educ. 1986, 63, 761.
Quantum Chemistry |
Chemometrics |
Atomic Properties / Structure
Some aspects of the eigenfunction normalization in the problem of the particle moving in free space, revisited  Lopez-Gonzalez, J. J.; Pinar, M.; Fernandez-Gomez, M.; Arenas, J. F.
The authors present a rather detailed approach that could make it easier for the student to understand both the mathematical solution of the problem of the particle moving in free space and its physical meaning.
Lopez-Gonzalez, J. J.; Pinar, M.; Fernandez-Gomez, M.; Arenas, J. F. J. Chem. Educ. 1986, 63, 759.
Chemometrics |
Quantum Chemistry |
Atomic Properties / Structure
An investigation of the quality of approximate wave functions  Reed, Lynne H.; Murphy, Arthur R.
Due to the treatment of the subject in many physical chemistry texts, students often get the impression that the values of the parameters that yield the lowest trial energy also give the best overall trial wave functions and this view is incorrect.
Reed, Lynne H.; Murphy, Arthur R. J. Chem. Educ. 1986, 63, 757.
Quantum Chemistry |
Atomic Properties / Structure |
Chemometrics
Band breadth of electronic transitions and the particle-in-a-box model  Olsson, Lars-Fride
While the treatment of the connection between molecular vibrations and band breadth by the particle-in-a-box model is a gross oversimplification it has great pedagogical value.
Olsson, Lars-Fride J. Chem. Educ. 1986, 63, 756.
MO Theory |
Molecular Properties / Structure |
Quantum Chemistry
A comparison of molecular vibrational theory to Huckel molecular orbital theory  Keeports, David.
This paper presents a comparison between two mathematically similar problems: molecular vibrational calculations at an intermediate level of sophistication and molecular orbital calculations at the Huckel level.
Keeports, David. J. Chem. Educ. 1986, 63, 753.
MO Theory |
Quantum Chemistry |
Chemometrics
The chemical bond revisited  Baird, N. Colin
In order to understand Ruedenberg's theory of the chemical bond, this author walks us through understanding the energetics of simple atoms.
Baird, N. Colin J. Chem. Educ. 1986, 63, 660.
Covalent Bonding |
Molecular Mechanics / Dynamics |
Atomic Properties / Structure |
Quantum Chemistry
Subatomic pea shooter  Smith, Bruce G.
The author presents readers with a demonstration that is useful in enticing students to learn about atomic structure and theory.
Smith, Bruce G. J. Chem. Educ. 1986, 63, 629.
Atomic Properties / Structure |
Quantum Chemistry
Some characteristics of approximate wave functions  Fucaloro, Anthony F.
A description of a system employing an approximate wave function.
Fucaloro, Anthony F. J. Chem. Educ. 1986, 63, 579.
Quantum Chemistry |
Chemometrics
On introducing the uncertainty principle  Muha, G. M.; Muha, D. W.
Because if the strong mathematical flavor of the Heissenberg's Uncertainty Principle, the essence and significance of this argument is often lost on beginning students. These authors present an alternative introduction to the topic that allows students to gain a more intuitive understanding.
Muha, G. M.; Muha, D. W. J. Chem. Educ. 1986, 63, 525.
Quantum Chemistry |
Chemometrics
Teaching the concept of resonance with transparent overlays  Richardson, W. S.
The overlap method can be useful in the development of the concept of a partial charge on the atoms of an ion.
Richardson, W. S. J. Chem. Educ. 1986, 63, 518.
Resonance Theory |
Molecular Properties / Structure
On the stability of a hydrogen-like atom: The particle in a spherical box revisited  Varandas, Antonio J. C.; Martins, Luis J. A.
This article reexamines the work of a previous paper and shows that the main conclusions from that paper remain valid except for the accidental, reasonably good agreement with the exact solution for the hydrogen atom. In addition, these authors offer an improved treatment of the Mason-Richardson model that essentially recovers the sort of agreement originally reported by those authors.
Varandas, Antonio J. C.; Martins, Luis J. A. J. Chem. Educ. 1986, 63, 485.
Chemometrics |
Quantum Chemistry |
Atomic Properties / Structure
Energy levels in the jj coupling scheme  Rubio, J.; Perez, J. J.
These authors show how to determine "Energy levels in the jj coupling scheme" so they can be compared with the energy levels from the LS scheme to find out which ones give a better match with experimental results.
Rubio, J.; Perez, J. J. J. Chem. Educ. 1986, 63, 476.
Atomic Properties / Structure |
MO Theory |
Quantum Chemistry
The concept of rediagonalization: Ligand-field applications within the parametrical dq model  Brorson, Michael; Jensen, Gunnar S.; Schaffer, Claus E.
This paper contains an analysis and several practical examples to illustrate the concept of rediagnolization, which loosely speaking means shift of basis.
Brorson, Michael; Jensen, Gunnar S.; Schaffer, Claus E. J. Chem. Educ. 1986, 63, 387.
Quantum Chemistry |
Chemometrics |
Atomic Properties / Structure
The arithmetic of aromaticity  Glidewell, Christopher; Lloyd, Douglas
In this article, the authors explore an aspect of conjugated systems that have received little attention, namely polycyclic hydrocarbons.
Glidewell, Christopher; Lloyd, Douglas J. Chem. Educ. 1986, 63, 306.
Alkanes / Cycloalkanes |
Resonance Theory |
Aromatic Compounds
About orbitals and Bohr-Sommerfeld orbits: An attempt to link through their statistical properties  Blaise, Paul; Henri-Rousseau, Oliver
The object of this paper is to clarify the link between the orbitals and the orbits.
Blaise, Paul; Henri-Rousseau, Oliver J. Chem. Educ. 1986, 63, 31.
MO Theory |
Quantum Chemistry |
Chemometrics |
Atomic Properties / Structure
Quantum Chemistry, Third Edition (Levine, Ira N.)  Finkel, Edward
Introductory graduate text.
Finkel, Edward J. Chem. Educ. 1985, 62, A191.
Quantum Chemistry
Quantum Chemistry (Daudel, R.; Leraoy, G.; Peeters, D.; Sana, M.)  Herndon, William C.
Could be used as a supplement in an advanced course.
Herndon, William C. J. Chem. Educ. 1985, 62, A134.
Quantum Chemistry
The molecular structure conundrum  Woolley, R. G.
Further discussion on two key points made in the original, referenced article.
Woolley, R. G. J. Chem. Educ. 1985, 62, 1082.
Molecular Properties / Structure |
Theoretical Chemistry |
Quantum Chemistry |
Stereochemistry
Why doesn't the electron fall into the nucleus?  Luck, Werner A. P.
Possibility for misunderstandings generated by cited article.
Luck, Werner A. P. J. Chem. Educ. 1985, 62, 914.
Quantum Chemistry |
Atomic Properties / Structure
A gas chromatography experiment for proving the application of quantum symmetry restriction in homonuclear diatomic molecules  Dosiere, M.
Orthohydrogen and parahydrogen are separated by gas-adsorption chromatography.
Dosiere, M. J. Chem. Educ. 1985, 62, 891.
Gas Chromatography |
Quantum Chemistry |
Molecular Properties / Structure
Notes on the factorization method for quantum chemistry  Milner, J. Douglas; Peterson, Carl
A presentation of the factorization procedure that explicitly demonstrates the simple algebraic techniques without resorting to operator shorthand; the harmonic oscillator is used to illustrate this demonstration.
Milner, J. Douglas; Peterson, Carl J. Chem. Educ. 1985, 62, 567.
Quantum Chemistry
Planck's radiation law: Spectral distribution and the gamma functions  Pyle, John T.
Considers the mathematical derivations of some of the more familiar aspects of the radiation law and the fractional area under the distribution curve as it relates to the nature of the emitted radiation.
Pyle, John T. J. Chem. Educ. 1985, 62, 488.
Spectroscopy |
Quantum Chemistry
An exercise on the theory of complex spectra  Sordo, J. A.; Pueyo, L.
Calculating the relative energies of the multiplets arising from many-electron atomic systems within the central field approximation.
Sordo, J. A.; Pueyo, L. J. Chem. Educ. 1985, 62, 468.
Spectroscopy |
Quantum Chemistry
A simple derivation of chemically important classical observables and superselection rules  Muller-Herold, U.
The simplest classical observables originate from symmetry properties of a quantum system; three examples of such behavior are provided: the fermion / boson property, the mass of a "nonrelativistic" particle, and the particle number in Fock space.
Muller-Herold, U. J. Chem. Educ. 1985, 62, 379.
Theoretical Chemistry |
Quantum Chemistry
The integral transform approach: The electron-repulsion integral and the helium atom  Ornellas, Fernando R.
Evaluation of the electron-repulsion integral by the Fourier transform method.
Ornellas, Fernando R. J. Chem. Educ. 1985, 62, 378.
Atomic Properties / Structure |
Quantum Chemistry |
Fourier Transform Techniques
On the genesis of ladder operators  Sannigrahi, A. B.
Justifies the choice of ladder operators in simplifying the quantum mechanical treatment of angular momentum and linear harmonic oscillator problems.
Sannigrahi, A. B. J. Chem. Educ. 1985, 62, 205.
Quantum Chemistry
Simple perturbation example for quantum chemistry  Goodfriend, P. L.
A simple example that illustrates the various aspects of Rayleigh-Schrodinger perturbation theory in a clear, vivid manner.
Goodfriend, P. L. J. Chem. Educ. 1985, 62, 202.
Quantum Chemistry
The Planck radiation functions  Larsen, Russell D.
Discussion and analysis of the Planck functions radiant density, radiant emittance, and radiant intensity.
Larsen, Russell D. J. Chem. Educ. 1985, 62, 199.
Quantum Chemistry
Perspectives on the uncertainty principle and quantum reality  Bartell, Lawrence S.
A brief review of the wave function in quantum mechanics, the rationale behind the uncertainty principle, applications of uncertainty relation, and perspectives on quantum processes.
Bartell, Lawrence S. J. Chem. Educ. 1985, 62, 192.
Quantum Chemistry
Molecular Quantum Mechanics, 2nd Edition (Atkins, P. W.)  Pilar, Frank L.
Quantum mechanics text.
Pilar, Frank L. J. Chem. Educ. 1984, 61, A248.
Quantum Chemistry
Old wine in new bottles: Quantum theory in historical perspective  Bent, Henry A.
Viewed in a historical perspective, quantum physics is not new - it is merely chemistry and common sense in new dress.
Bent, Henry A. J. Chem. Educ. 1984, 61, 1078.
Quantum Chemistry
Dice throwing as an analogy for teaching quantum mechanics  Neto, Benicio de Barros
A model of dice throwing that serves to illustrate as many quantum mechanical concepts as a vibrating string.
Neto, Benicio de Barros J. Chem. Educ. 1984, 61, 1044.
Quantum Chemistry
A particle in an isoceles right triangle  Li, Wai-Kee
The wave function of the isoceles right triangle system is not the simple product of two functions, each involving only one variable (as is seen for the square system).
Li, Wai-Kee J. Chem. Educ. 1984, 61, 1034.
Quantum Chemistry
Some further comments about the stability of the hydrogen atom  Blaise, Paul; Henri-Rousseau, Olivier; Merad, Negib
The approach that establishes the stability of hydrogen in terms of a compromise between the kinetic energy that is decreasing with an increase of the electron-nucleus distance, and the potential energy, that is increasing, is nothing but a physical comment about the application of the variational method to the scaling factor of the wave function.
Blaise, Paul; Henri-Rousseau, Olivier; Merad, Negib J. Chem. Educ. 1984, 61, 957.
Atomic Properties / Structure |
Quantum Chemistry
The molecular structure conundrum: Can classical chemistry be reduced to quantum chemistry?  Weininger, Stephen J.
An analysis of the fundamental questions raised by author R. G. Woolley about how molecular structure should be understood in quantum mechanical terms.
Weininger, Stephen J. J. Chem. Educ. 1984, 61, 939.
Quantum Chemistry |
Molecular Properties / Structure
Illustrating the Heisenberg uncertainty principle  Peckham, Gavin D.
An analogy used with an overhead projector.
Peckham, Gavin D. J. Chem. Educ. 1984, 61, 868.
Quantum Chemistry
A geometric method for determining the Huckel molecular orbital energy levels of open chain, fully conjugated molecules  Baker, A. D.; Baker, M. D.
A mnemonic device for calculating the Huckel molecular orbital energy levels of open-chain systems.
Baker, A. D.; Baker, M. D. J. Chem. Educ. 1984, 61, 770.
MO Theory |
Quantum Chemistry
Can we see the electrons?  Coppens, Philip
Using X-ray diffraction to produce electron density plots for various structures.
Coppens, Philip J. Chem. Educ. 1984, 61, 761.
Quantum Chemistry |
Molecular Properties / Structure |
Covalent Bonding |
Transition Elements |
X-ray Crystallography
CNDO/2-INDO calculations on a mini-computer  Longo, Elson; Senapeschi, Alberto Nicodemo; Longo, Ricardo; Milani, Dorival
51. Bits and pieces, 20. Allows students to study molecular properties at the theoretical level, such as the internal rotational barrier for organic molecules of the general structure CH3-X.
Longo, Elson; Senapeschi, Alberto Nicodemo; Longo, Ricardo; Milani, Dorival J. Chem. Educ. 1984, 61, 525.
Quantum Chemistry |
Molecular Properties / Structure
On the momentum of a particle in a box  Muha, G. M.
Errors and misrepresentations found in some textbooks.
Muha, G. M. J. Chem. Educ. 1984, 61, 414.
Quantum Chemistry
An alternative proof  Ellison, Frank O.
Offers a simpler proof to supplement that found in the cited article.
Ellison, Frank O. J. Chem. Educ. 1984, 61, 268.
Quantum Chemistry
The shape and structure of molecules  Herndon, William C.
The book reviewed here summarizes in remarkably few pages simple qualitative ideas of the applications of quantum mechanics to shape and structure of molecules.
Herndon, William C. J. Chem. Educ. 1983, 60, A349.
VSEPR Theory |
Quantum Chemistry |
Molecular Properties / Structure
How to teach the postulates of quantum mechanics without enigma  Teixeira-Dias, Jose J. C.
Quantum theory is so contrary to common sense that even our language is inadequate to express microphysical phenomenon. The primary objective of this article is to show that the statistical approach can help students accept the postulates of quantum mechanics in a natural and less enigmatic way and not see quantum theory as the intellectual outbreak of genial minds.
Teixeira-Dias, Jose J. C. J. Chem. Educ. 1983, 60, 963.
Quantum Chemistry |
Atomic Properties / Structure |
Chemometrics
The electron-repulsion integral and the independent-particle model for helium  Lee, Soo-Y.
Methods to evaluate the electron-repulsion integral.
Lee, Soo-Y. J. Chem. Educ. 1983, 60, 935.
Chemometrics |
Quantum Chemistry |
Atomic Properties / Structure
A simple, general method for predicting the relative intensities of first order, NMR spin-spin coupled multiplets  Homer, John; Sultan-Mohammadi, Mansour
A simple, general method for predicting the relative intensities of first order, NMR spin-spin coupled multiplets.
Homer, John; Sultan-Mohammadi, Mansour J. Chem. Educ. 1983, 60, 932.
NMR Spectroscopy |
Quantum Chemistry
Chromium(III)-polypyridyls: A case study  Serpone, Nick; Hoffman, Morton Z.
The authors examine the photochemical and photophysical behavior of chromium (III)-polypyridyl complexes, Cr(NN)3+, in which NN is (bpy) or (phen) or one of their substituted derivatives. From the State-of-the-Art Symposium: Inorganic Photochemistry, held at the ACS meeting, Seattle, 1983.
Serpone, Nick; Hoffman, Morton Z. J. Chem. Educ. 1983, 60, 853.
Heterocycles |
Group Theory / Symmetry |
MO Theory |
Spectroscopy |
Photochemistry |
Quantum Chemistry |
Coordination Compounds |
Mechanisms of Reactions
Energy-transfer processes of excited states of coordination compounds  Scandola, Franco; Balzani, Vincenzo
This paper deals with the chemical pathways of decay of photo-produced excited states. From the State-of-the-Art Symposium: Inorganic Photochemistry, held at the ACS meeting, Seattle, 1983.
Scandola, Franco; Balzani, Vincenzo J. Chem. Educ. 1983, 60, 814.
Photochemistry |
Reactions |
Thermodynamics |
Quantum Chemistry |
Kinetics
4s, 3d, what?  Carpenter, A. Kurtz
The author presents a method to help students memorize the order of electron orbitals.
Carpenter, A. Kurtz J. Chem. Educ. 1983, 60, 562.
Atomic Properties / Structure |
Quantum Chemistry
Simple method for obtaining Russell-Saunders term symbols  Vicente, J.A.
A method is presented here for simplifying the determination of spectroscopic terms obtained from a given electronic configuration by not tabulating all possible microstates.
Vicente, J.A. J. Chem. Educ. 1983, 60, 560.
Spectroscopy |
NMR Spectroscopy |
Quantum Chemistry |
Chemometrics |
Atomic Properties / Structure
The synthesis of 4,6,8-trimethylazulene: an organic laboratory experiment  Garst, Michael E.; Hochlowski, Jill; Douglass, III, James G.; Sasse, Scott
A procedure for a two-step synthesis of 4,6,8-trimethylazulene.
Garst, Michael E.; Hochlowski, Jill; Douglass, III, James G.; Sasse, Scott J. Chem. Educ. 1983, 60, 510.
Synthesis |
Heterocycles |
Aromatic Compounds |
Resonance Theory |
Chromatography
Wave interaction applications and analogies: Killer waves, anti-sound machines, camera lenses, and invisible airplanes  DeLorenzo, Ronald
The author gives four examples of recent news items which can be used to illustrate wave interaction.
DeLorenzo, Ronald J. Chem. Educ. 1983, 60, 381.
Applications of Chemistry |
Solid State Chemistry |
Quantum Chemistry
Classical number and density of states  Hase, William L.
This author is concerned with presenting "Classical number and density of states" without obscuring both their physical meaning and the correspondence which exits between classical and quantum mechanics.
Hase, William L. J. Chem. Educ. 1983, 60, 379.
Quantum Chemistry
The particle in the one-dimensional champagne bottle revisited   Castro, Eduardo A.; Fernandez, Francisco M.
While the perturbation theory of the particle in a box is a good illustration of that theory, a serious difficulty arises when one tries to plot the perturbed ground state wavefunction to show those points explicitly.
Castro, Eduardo A.; Fernandez, Francisco M. J. Chem. Educ. 1983, 60, 378.
Quantum Chemistry |
Atomic Properties / Structure |
Chemometrics
Does quantum mechanics apply to one or many particles?  Castano, F.; Lain, L.; Rayo, M. N. Sanchez; Torre, A.
The purpose of this paper is to analyze the usual formulation of time-dependant perturbation theory to describe transitions and to find the system to which they refer.
Castano, F.; Lain, L.; Rayo, M. N. Sanchez; Torre, A. J. Chem. Educ. 1983, 60, 377.
Quantum Chemistry |
Chemometrics
Illustration of quantization and perturbation theory using microcomputers  Kubach, Christian
38. The purpose of this note is to exhibit the notion of quantization and reinforce students' knowledge of the general behavior of wavefunctions and the results of perturbation theory.
Kubach, Christian J. Chem. Educ. 1983, 60, 212.
Quantum Chemistry |
Atomic Properties / Structure
Numerical solution of the one-dimensional Schrdinger equation   Blukis, Uldis; Howell, J. M.
38. These authors discuss some advantages of the numerical approach to introductory quantum mechanics, present some specifics of using Noumerov's formula, and present some the results.
Blukis, Uldis; Howell, J. M. J. Chem. Educ. 1983, 60, 207.
Quantum Chemistry |
Atomic Properties / Structure
Relativistic effects on chemical properties  McKelvey, Donald R.
This paper discusses how anomalous chemical properties may be explained on the basis of relativistic effects. In order to do this properly, the author traces the development of the relativistic wave equation, the Dirac equation, and summarizes the major consequences of the Dirac equations.
McKelvey, Donald R. J. Chem. Educ. 1983, 60, 112.
Atomic Properties / Structure |
Quantum Chemistry |
Chemometrics
Two-body and three-body atomic recombination reactions  Alvarino, Jose M.; Martinez, E.
In this paper the authors point out how in some circumstances the two-body reaction is the only possibility of association and how the reaction proceeds in a certain case.
Alvarino, Jose M.; Martinez, E. J. Chem. Educ. 1983, 60, 53.
Molecular Properties / Structure |
Atomic Properties / Structure |
Quantum Chemistry |
Reactions |
Kinetics
Wave functions in one dimension  Sheehan, William F.
This paper is an account of wave functions in one dimension written at a student level.
Sheehan, William F. J. Chem. Educ. 1983, 60, 50.
Atomic Properties / Structure |
Quantum Chemistry |
Chemometrics
Automatically finding eigenvalues in one dimension and for a simple chemical bond   Anderson, Robert Hunt
36. Bits and pieces, 13. An introduction to a computer program that can be used to acquaint students with the role of quantum chemistry in explaining the energy of the chemical bond. The program can also provide better understanding of well-behaved functions and the relations between eigenfunctions and the corresponding eigenvalues.
Anderson, Robert Hunt J. Chem. Educ. 1983, 60, 43.
Atomic Properties / Structure |
Quantum Chemistry
Why doesn't the electron fall into the nucleus?  Mason, Franklin P.; Richardson, Robert W.
This paper presents a simple, yet essentially correct model of the atom that can be used to answer the title question for even beginning students of chemistry.
Mason, Franklin P.; Richardson, Robert W. J. Chem. Educ. 1983, 60, 40.
Atomic Properties / Structure |
Quantum Chemistry
Derivation of selection rules for magnetic dipole transitions  Sannigrahi, A. B.
Provides a derivation of selection rules for magnetic dipole transitions
Sannigrahi, A. B. J. Chem. Educ. 1982, 59, 819.
Magnetic Properties |
Spectroscopy |
Quantum Chemistry
A fluorescence lecture demonstration  Bozzelli, Joseph W.
A fluorescence demonstration can be related to several aspects of molecular theory and quantized energy levels; suggests eight different fluorescent dye solutions.
Bozzelli, Joseph W. J. Chem. Educ. 1982, 59, 787.
Photochemistry |
Atomic Properties / Structure |
Molecular Properties / Structure |
Quantum Chemistry |
Dyes / Pigments
A need to reassess physical-organic curricula: A course enhancement using readily available quantum chemistry programs  Lipkowitz, Kenny B.
A condensed syllabus of a physical organic chemistry course and its application to the classroom.
Lipkowitz, Kenny B. J. Chem. Educ. 1982, 59, 595.
Quantum Chemistry
Presenting the Bohr atom  Haendler, Blanca L.
A more significant consideration of the role of the Bohr theory in the development of quantum mechanics would have many benefits for introductory and advanced chemistry classes.
Haendler, Blanca L. J. Chem. Educ. 1982, 59, 372.
Atomic Properties / Structure |
Quantum Chemistry
Developing models: What is the atom really like?  Records, Roger M.
Using physical and computer models to illustrate historical changes in our view of the atom.
Records, Roger M. J. Chem. Educ. 1982, 59, 307.
Atomic Properties / Structure |
Quantum Chemistry
Quantum chemistry  Davenport, Richard P., Capt.
Videocassette on quantum numbers.
Davenport, Richard P., Capt. J. Chem. Educ. 1982, 59, 260.
Quantum Chemistry |
Atomic Properties / Structure
Acetylene- From intensity alternation in spectra to ortho and para molecule  Herman, Michel; Lievin, Jacques
The visual characteristics of the spectra of acetylene - the intensity alteration - illustrates an abstract concept that governs the internal structure of the molecule, i.e., the Pauli principle, and reveals the existence of two distinct groups of acetylene molecules, the ortho and para groups.
Herman, Michel; Lievin, Jacques J. Chem. Educ. 1982, 59, 17.
Alkynes |
Quantum Chemistry
Coulson's valence (McWeeny, Roy)  Laidlaw, W. G.

Laidlaw, W. G. J. Chem. Educ. 1981, 58, A206.
Quantum Chemistry
Quantum Chemistry - A scientific melting pot (Lowdin, Per-Olov; Calais, Jean-Louis; Goscinski, Osvaldo; ed.s)  McLaughlin, Don R.

McLaughlin, Don R. J. Chem. Educ. 1981, 58, A153.
Quantum Chemistry
Finding the number of neutrons when the mass loss exceeds 1 AMU   Chirpich, Thomas P.
This question tests the student's ability to reconcile a formula learned early in freshman chemistry with an apparent conflict arising from a phenomenon described later in nuclear chemistry. The goal is to increase, as well as test, the student's understanding of the concepts involved.
Chirpich, Thomas P. J. Chem. Educ. 1981, 58, 1014.
Nuclear / Radiochemistry |
Atomic Properties / Structure |
Quantum Chemistry
Luminescent processes elucidated by simple experiments on ZnS  Schwankner, R.; Eiswirth, M.; Venghaus, H.
The purpose of the present paper is the description of some impurity-related optical properties of semiconductors, with special emphasis on luminescence of ZnS.
Schwankner, R.; Eiswirth, M.; Venghaus, H. J. Chem. Educ. 1981, 58, 806.
Photochemistry |
Quantum Chemistry |
Semiconductors |
Lasers
A lecture demonstration model of the quantum mechanical atom   Wiger, George; Dutton, Melvin L.
In an attempt to simulate the quantum mechanical 1s orbital, the authors have constructed a simple apparatus.
Wiger, George; Dutton, Melvin L. J. Chem. Educ. 1981, 58, 801.
Quantum Chemistry |
Atomic Properties / Structure
Quantum chemistry via the periodic law  Blinder, S. M.
A pedagogical approach to quantum mechanics is developed in this paper in which chemistry students will find themselves one step ahead-rather than one step behind-their physics counterparts because the author will exploit the periodic structure of the elements as a foundation for the quantum theory of matter.
Blinder, S. M. J. Chem. Educ. 1981, 58, 761.
Atomic Properties / Structure |
Periodicity / Periodic Table |
Quantum Chemistry
"Plus" and "minus" states of linear molecules  Pilar, Frank L.
It is the intent of the present paper to supply the details needed for giving complete answers to the most common student questions regarding this topic.
Pilar, Frank L. J. Chem. Educ. 1981, 58, 758.
Chemometrics |
Spectroscopy |
Atomic Properties / Structure |
Quantum Chemistry
"Centrifugal" force and the Bohr model of the hydrogen atom  Haendler, Blanca L.
A large number of texts use misleading terminology in dealing with the forces operating in the system discussed in this paper.
Haendler, Blanca L. J. Chem. Educ. 1981, 58, 719.
Atomic Properties / Structure |
Quantum Chemistry
The rotational levels and rotational partition function for 16O2  McNaught, Ian J.
The purpose of this note is to correct a common error.
McNaught, Ian J. J. Chem. Educ. 1981, 58, 719.
Quantum Chemistry |
Chemometrics |
Atomic Properties / Structure
Roothaan's method in one-dimension  Harriss, Donald K.; Rioux, Frank
In this paper, the authors describe a calculation on a one-dimensional model of the helium atom using Rothaan's analytical procedure.
Harriss, Donald K.; Rioux, Frank J. Chem. Educ. 1981, 58, 618.
Chemometrics |
Atomic Properties / Structure |
Quantum Chemistry
Radial probability density and normalization in hydrogenic atoms  Lain, Luis; Toree, Alicia; Alvarino, Jose M.
The authors analyze the role of the 4p factor and to show the equivalence of two formulas that are most commonly used in physical chemistry textbooks.
Lain, Luis; Toree, Alicia; Alvarino, Jose M. J. Chem. Educ. 1981, 58, 617.
Chemometrics |
Atomic Properties / Structure |
Quantum Chemistry
Computation of dissociation energies of diatomic molecules  Ramani, K.; Ghodgaonkar, A. M.
The necessity in molecular spectroscopy for accurate knowledge of dissociation energies of diatomic molecules is pointed out by these authors who discuss traditional methods of determining these energies and then propose to correlate the dissociation energies of diatomic molecules with the dissociation constants of their constituents.
Ramani, K.; Ghodgaonkar, A. M. J. Chem. Educ. 1981, 58, 609.
Spectroscopy |
Molecular Properties / Structure |
Quantum Chemistry
Vibrational spectroscopy of CS2: A physical chemistry experiment  Mendelsohn, Richard; Monse, Ernst U.
The authors have developed an experiment out of a perceived need for an experiment in vibrational spectroscopy which goes beyond the usual infrared rotational-vibration spectrum of HCl and which will render a spectra that is sufficiently complex so that many of the features observed in larger molecules may be meaningfully illustrated.
Mendelsohn, Richard; Monse, Ernst U. J. Chem. Educ. 1981, 58, 582.
Spectroscopy |
IR Spectroscopy |
Atomic Properties / Structure |
Quantum Chemistry
"The Dancing Wu Li Masters"  Stapleton, George W.
After reading "The Dancing Wu Li Masters", this author became convinced that the right person can explain the most difficult ideas in a clear, refreshing, and logical manner.
Stapleton, George W. J. Chem. Educ. 1981, 58, 574.
Quantum Chemistry |
Atomic Properties / Structure
A physical chemistry experiment in Mossbauer spectroscopy  Armstrong, William H.; Dorflinger, Ernest E.; Anderson, Owen T.; Willeford, Bennett R., Jr.
This article includes relevant theory and a detailed procedure for the physical chemistry experiment in Mossbauer spectroscopy.
Armstrong, William H.; Dorflinger, Ernest E.; Anderson, Owen T.; Willeford, Bennett R., Jr. J. Chem. Educ. 1981, 58, 515.
Spectroscopy |
Atomic Properties / Structure |
Quantum Chemistry
Exchange stabilization and the variation of ionization energy in the pn and dn series  Blake, Antony B.
This article is concerned with two types of ionizations that are of special importance to chemists. The author's main purpose is to clarify current textbook interpretations of the peculiar decrease in ionization energy following completion of a half-filled p or d shell.
Blake, Antony B. J. Chem. Educ. 1981, 58, 393.
MO Theory |
Atomic Properties / Structure |
Periodicity / Periodic Table |
Quantum Chemistry
The factorization method and its applications in quantum chemistry  Das, Ranjan; Sannigrahi, A. B.
This article was written because there is a shortage of pedagogical treatment regarding the factorization method and its applications in quantum chemistry.
Das, Ranjan; Sannigrahi, A. B. J. Chem. Educ. 1981, 58, 383.
Quantum Chemistry |
Chemometrics
On orbital drawings  David, Carl W.
The author describes various approaches to orbital drawing and presents an elegant set of his own drawings produced by computer and a sophisticated method of plotting three-dimensional functions in two dimensions.
David, Carl W. J. Chem. Educ. 1981, 58, 377.
Quantum Chemistry |
MO Theory
Structure-resonance theory for pericyclic transition states  Herndon, William C.
The purpose of this article is to show that structure-resonance theory can be used to understand the effects of structure or substituents on the rates of thermal pericyclic reactions.
Herndon, William C. J. Chem. Educ. 1981, 58, 371.
Aromatic Compounds |
Resonance Theory |
Molecular Properties / Structure
Resonance fluorescence and resonance Raman spectroscopy of bromine and iodine vapor  Shaw, C. Frank, III.
A theoretical understanding of Resonance Raman spectroscopy and resonance fluorescence spectroscopy are being developed, two competing interpretations of their relationship have been proposed and are summarized briefly.
Shaw, C. Frank, III. J. Chem. Educ. 1981, 58, 343.
Theoretical Chemistry |
Spectroscopy |
Atomic Properties / Structure |
Photochemistry |
Quantum Chemistry
Wolfgang Pauli (1900-1958): A brief anecdotal biography   Festa, Roger R.
A brief biography about one of quantum mechanics' most important intellectual contributors.
Festa, Roger R. J. Chem. Educ. 1981, 58, 273.
Quantum Chemistry
Electron spin resonance of radiation produced free radicals  Sevilla, Michael D.
This article sketches the theory of electron spin resonance in a simplified form.
Sevilla, Michael D. J. Chem. Educ. 1981, 58, 106.
Free Radicals |
Atomic Properties / Structure |
Quantum Chemistry
Integral of -- over harmonic oscillator wave functions  Joshi, Bhairav D.; LaGrou, Stephen E.; Spooner, Douglas W.
At SUNY-Geneseo, students preparing to go to graduate school in chemistry are advised to take a one-semester course in quantum chemistry. In this paper, an analytical evaluation of an equation is accomplished using a procedure easily understood and appreciated students enrolled in such a course.
Joshi, Bhairav D.; LaGrou, Stephen E.; Spooner, Douglas W. J. Chem. Educ. 1981, 58, 39.
Quantum Chemistry |
Chemometrics
An intuitive approach to the relative magnitude to the atomic coefficients in the pi molecular orbitals of butadiene  Boulil, Belkacem; Blaise, Paul; Henri-Rousseau, Olivier
The purpose of this article is to propose an intuitive approach to the coefficients of the p MOs of butadiene, and then to show how they lead to a clear comprehension of the chemical properties of this molecule.
Boulil, Belkacem; Blaise, Paul; Henri-Rousseau, Olivier J. Chem. Educ. 1981, 58, 29.
MO Theory |
Quantum Chemistry |
Molecular Properties / Structure
Simple derivation of some basic selection rules  Sannigrahi, A. B.; Das, Ranjan
An alternative approach by Dirac is much simpler than the standard textbook technique for the derivation of selection rules.
Sannigrahi, A. B.; Das, Ranjan J. Chem. Educ. 1980, 57, 786.
Quantum Chemistry
Atomic structure  Schmuckler, Joseph S.
[Debut]
Schmuckler, Joseph S. J. Chem. Educ. 1980, 57, 658.
Atomic Properties / Structure |
Quantum Chemistry
A simple Hartree SCF calculation on a one-dimensional model of the He atom  Harriss, Donald K.; Rioux, Frank
A numerical self-consistent field calculation on a one-dimensional model for the helium atom.
Harriss, Donald K.; Rioux, Frank J. Chem. Educ. 1980, 57, 491.
Atomic Properties / Structure |
Quantum Chemistry
Was Bose-Einstein statistics arrived at by serendipity?  Delbruck, M.
The notion of a boson originated in a paper by S. N. Bose in June 1924, a year before the invention of quantum mechanics, two year before wave mechanics, and three years before the Uncertainty Principle.
Delbruck, M. J. Chem. Educ. 1980, 57, 467.
Quantum Chemistry |
Statistical Mechanics
The electronic spectrum of iodine revisited  McNaught, Ian J.
Presents equations and techniques for calculating and interpreting many of the spectroscopically important parameters associated with the ground and excited states of the iodine molecule.
McNaught, Ian J. J. Chem. Educ. 1980, 57, 101.
Spectroscopy |
Quantum Chemistry
The particle in the one-dimensional champagne bottle  Miller, Gerald Ray
Introducing a half-sine wave bottom to the usual one-dimensional particle-in-the-box problem.
Miller, Gerald Ray J. Chem. Educ. 1979, 56, 709.
Quantum Chemistry
How a photon is created or absorbed  Henderson, Giles
Considers three model systems in describing how a photon is created or absorbed: the rigid rotor, harmonic oscillator, and hydrogen atom.
Henderson, Giles J. Chem. Educ. 1979, 56, 631.
Quantum Chemistry
Quantitative hydrocarbon energies from the PMO method  Cooper, Charles F.
Perturbational molecular orbital theory is used to determine the total energies for conjugated hydrocarbons.
Cooper, Charles F. J. Chem. Educ. 1979, 56, 568.
MO Theory |
Quantum Chemistry |
Aromatic Compounds
Molecular excited state relaxation processes  Rhodes, William
Develops the concept of oscillatory versus dissipative limits as it applies to electronic excited state processes in molecular systems.
Rhodes, William J. Chem. Educ. 1979, 56, 562.
Thermodynamics |
Theoretical Chemistry |
Quantum Chemistry
Experiments in quantum chemistry: The linear variation method  Sims, James S.; Ewing, George E.
Shows how a single simple computer program can be used to study a multitude of problems in quantum chemistry.
Sims, James S.; Ewing, George E. J. Chem. Educ. 1979, 56, 546.
Quantum Chemistry |
MO Theory |
Theoretical Chemistry
The aromatic ring  Kolb, Doris
Historic analysis and attempts to explain the structure of benzene, the concept of resonance, Huckel's rule, polycyclic aromatic compounds, non-classical aromatic compounds, and a definition for aromaticity.
Kolb, Doris J. Chem. Educ. 1979, 56, 334.
Aromatic Compounds |
Molecular Properties / Structure |
Resonance Theory
Quantum mechanics and chemical bonding in inorganic complexes. II. Valency and inorganic metal complexes  Ballhausen, Carl J.
Pauling's work on the transition metal coordination compounds.
Ballhausen, Carl J. J. Chem. Educ. 1979, 56, 294.
Quantum Chemistry |
Coordination Compounds |
Metals |
Crystal Field / Ligand Field Theory |
Transition Elements |
Magnetic Properties
Should orbitals be taught in high school?  Morwick, James J.
The arguments against teaching orbitals at the high school level and why they are mistaken.
Morwick, James J. J. Chem. Educ. 1979, 56, 262.
Atomic Properties / Structure |
Quantum Chemistry |
Theoretical Chemistry
Quantum mechanics and chemical bonding in inorganic complexes. I. Static concepts of bonding; dynamic concepts of valency  Ballhausen, Carl J.
The historical development of quantum chemistry.
Ballhausen, Carl J. J. Chem. Educ. 1979, 56, 215.
Quantum Chemistry |
Covalent Bonding
Quantum defects from atomic spectra  Balfour, Walter J.; Dingle, Thomas W.
Graphical method for using measured atomic level energies to determine ionization potential and quantum defects.
Balfour, Walter J.; Dingle, Thomas W. J. Chem. Educ. 1979, 56, 200.
Quantum Chemistry |
Atomic Spectroscopy |
Atomic Properties / Structure
Determination of the vibrational constants of some diatomic molecules: A combined infrared spectroscopic and quantum chemical third year chemistry project  Ford, T. A.
In one of the options for this project, the rotation-vibration infrared spectra of a number of gaseous diatomic molecules were recorded, from which the fundamental vibrational wavenumber, the force constant, the rotation-vibration interaction constant, the equilibrium rotational constant, and the equilibrium internuclear distance were determined.
Ford, T. A. J. Chem. Educ. 1979, 56, 57.
Spectroscopy |
IR Spectroscopy |
Quantum Chemistry |
Molecular Properties / Structure
The distribution of solubilized molecules among micelles  Miller, Dennis J.
The distribution of particles among "boxes" can serve as a useful model for statistical mechanical problems.
Miller, Dennis J. J. Chem. Educ. 1978, 55, 776.
Chemometrics |
Micelles |
Quantum Chemistry |
Solutions / Solvents
Letters to the editor.  Ellison, Frank O.; Hollingsworth, C. A.
The authors of, "Probability equals zero problem in quantum mechanics, respond to critiques.
Ellison, Frank O.; Hollingsworth, C. A. J. Chem. Educ. 1978, 55, 749.
Quantum Chemistry
Comments on "The probability equals zero problem in quantum mechanics"   Lowe, John P.
This letter examines closely and criticizes an article that appeared in this journal called, "Probability equals zero problem in quantum mechanics.
Lowe, John P. J. Chem. Educ. 1978, 55, 749.
Quantum Chemistry
What is the electron, really?  Morwick, James J.
The consequences of quantum theory can be displayed to students without invoking intimidating mathematical symbols.
Morwick, James J. J. Chem. Educ. 1978, 55, 662.
Quantum Chemistry
Model pseudopotentials as a source of useful problems for quantum chemistry courses  Goodfriend, P. L.
The object of this paper is to present some problems based upon model pseudopotentials and to include some useful formulae and tables of parameters associated with the problems.
Goodfriend, P. L. J. Chem. Educ. 1978, 55, 639.
Quantum Chemistry |
Atomic Properties / Structure
Explanation of the permutation of the sigma p and pi levels in homonuclear diatomic molecules  Henri-Rousseau, Oliver; Boulil, Belkacme
The authors propose an explanation using the linear combination of bonding orbitals method, which allows an intuitive understanding of transformation of diagram I into diagram II.
Henri-Rousseau, Oliver; Boulil, Belkacme J. Chem. Educ. 1978, 55, 571.
MO Theory |
Acids / Bases |
Atomic Properties / Structure |
Quantum Chemistry
Probability density and maximum radial probability for the 1s orbital: An analogy with population density and distribution in cities  Baker, A. D.
Probability density and maximum radial probability for the 1s orbital: an analogy with population density and distribution in cities
Baker, A. D. J. Chem. Educ. 1978, 55, 516.
Quantum Chemistry |
Atomic Properties / Structure
Using the Aufbau principle   Whitmer, John C.
This question is written with the belief that general chemistry students should not only attain an understanding of the Aufbau principle enabling them to write down electron configurations, they ought also recognize the correspondence between the quantum numbers and the structures of the periodic table.
Whitmer, John C. J. Chem. Educ. 1978, 55, 515.
Quantum Chemistry |
Atomic Properties / Structure |
Periodicity / Periodic Table
FORTRAN program for plotting dot diagrams of electron density  Jewett, K. A.; Kleier, Daniel A.
A computer program has been written to plot electron density diagrams of atomic and molecular orbitals using a dot density format.
Jewett, K. A.; Kleier, Daniel A. J. Chem. Educ. 1978, 55, 451.
MO Theory |
Atomic Properties / Structure |
Quantum Chemistry
Molecular geometry predictions using simple MO theory. AX systems (n = 2-7)  Baird, N. Colin
In this simplified version of the Mulliken-Walsh theory attention is centered on the valence-shell atomic orbtials of the central atom.
Baird, N. Colin J. Chem. Educ. 1978, 55, 412.
Quantum Chemistry |
Atomic Properties / Structure
Paradoxes from the uncertainty principle  Harris, Robert A.; Strauss, Herbert L.
The proofs in this article demonstrate paradoxes within the uncertainty principle.
Harris, Robert A.; Strauss, Herbert L. J. Chem. Educ. 1978, 55, 374.
Chemometrics |
Quantum Chemistry |
Atomic Properties / Structure
Hydrogen-like atomic orbitals an undergraduate exercise  Baughman, Russell G.
Textbooks and instructors often inadvertently use a plot of angular distribution in illustrating Hydrogen-like atomic orbitals, leading to misconceptions among students.
Baughman, Russell G. J. Chem. Educ. 1978, 55, 315.
Atomic Properties / Structure |
Quantum Chemistry
Applications of the perturbational molecular orbital method  Freeman, Fillmore
In this paper, the author shows that simple properties of AHpMO's with the PMO formulas, make qualitative calculations particularly facile.
Freeman, Fillmore J. Chem. Educ. 1978, 55, 26.
Aromatic Compounds |
MO Theory |
Quantum Chemistry
Fluctuating electric dipoles and the absorption of light  McMillin, David R.
Although the concept of a fluctuating atomic or molecular dipole is basic to both the classical and the quantum-mechanical theory of absorption of light, introductory spectroscopy or quantum chemistry texts seldom devote much attention to the idea.
McMillin, David R. J. Chem. Educ. 1978, 55, 7.
Photochemistry |
Physical Properties |
Quantum Chemistry |
Noncovalent Interactions
4s is always above 3d! Or, how to tell the orbitals from the wavefunctions  Pilar, Frank L.
Upperclassmen in chemistry seem to have "unlearned" quite a bit about quantum mechanics. This author shares a thorough treatment of the topic that can be used to get upperclassman back up to speed.
Pilar, Frank L. J. Chem. Educ. 1978, 55, 2.
Atomic Properties / Structure |
Quantum Chemistry
Helium revisited: An introduction to variational perturbation theory  Montgomery, H. E., Jr.
The problem considered is a calculation of the 1S ground state of the two-electron atom using a variational-perturbation procedure.
Montgomery, H. E., Jr. J. Chem. Educ. 1977, 54, 748.
Quantum Chemistry
Group theory. From common objects to molecules  Herman, Michel; Lievin, Jacques
Shows a practical and visual way of how the concept of symmetry present in common objects (in this case, a tennis ball) can be extended to the quantum structure of molecules.
Herman, Michel; Lievin, Jacques J. Chem. Educ. 1977, 54, 596.
Group Theory / Symmetry |
Quantum Chemistry |
Molecular Properties / Structure |
Alkenes
Simple calculation of the lattice energy of lithium hydride  Rioux, Frank
Presents a quantum mechanical model of a simple ionic solid - lithium hydride.
Rioux, Frank J. Chem. Educ. 1977, 54, 555.
Quantum Chemistry |
Theoretical Chemistry
Frequency distribution curves for 1s electrons  Chapman, V. L.
Demonstrating frequency distribution curves for ls electrons by dropping a dart onto a target on the floor.
Chapman, V. L. J. Chem. Educ. 1977, 54, 499.
Atomic Properties / Structure |
Quantum Chemistry
Estimation of energy levels for arbitrary potential wells  Poulis, J. A.; Massen, C. H.
A method for the estimation of energy levels related to a potential well of an arbitrary shape.
Poulis, J. A.; Massen, C. H. J. Chem. Educ. 1977, 54, 490.
Quantum Chemistry |
Theoretical Chemistry
Delocalization  Liberles, Arno
When does delocalization occur, what is a suitable measure of delocalization, and what about it imparts stability?
Liberles, Arno J. Chem. Educ. 1977, 54, 479.
Quantum Chemistry
Shrinking molecules  Cartwright, Hugh M.
The shrinking of certain molecules on vibrational excitation is a quantum phenomena that can be easily visualized by most students.
Cartwright, Hugh M. J. Chem. Educ. 1977, 54, 478.
Quantum Chemistry
Energy determination from the electrostatic theorem  Svendsen, E. Norby
Avoiding integrals by calculating molecular energy from the electrostatic theorem.
Svendsen, E. Norby J. Chem. Educ. 1977, 54, 355.
Quantum Chemistry |
Chemometrics
Instructional approach to molecular electronic structure theory  Dykstra, Clifford E.; Schaefer, Henry F. III
A successful program for overcoming the limitations of formal theory presentations was developed for a graduate quantum mechanics course; a primary feature was assigning students to write a computer program using electronic structure methods presented in the lecture and then letting them perform ab initio calculations.
Dykstra, Clifford E.; Schaefer, Henry F. III J. Chem. Educ. 1977, 54, 310.
Theoretical Chemistry |
Quantum Chemistry
The probability equals zero problem in quantum mechanics. Or, how does an electron get from first to second to third without touching second?  Ellison, Frank O.; Hollingsworth, C. A.
The authors will carefully reexamine the Born Probability Postulate and suggest an extension which conforms closely with the mathematically established definition of probability.
Ellison, Frank O.; Hollingsworth, C. A. J. Chem. Educ. 1976, 53, 767.
Quantum Chemistry |
Atomic Properties / Structure
p [Pi] bond orders and bond lengths  Herndon, William C.; Parkanyi, Cyril
In the present paper, the authors will compare the actual correlative abilities of the HMO, SCF-MO, and the Pauling theories by statistical techniques.
Herndon, William C.; Parkanyi, Cyril J. Chem. Educ. 1976, 53, 689.
MO Theory |
Chemometrics |
Quantum Chemistry |
Molecular Biology
Understanding chemistry: Current and possible  Sanderson, R. T.
This paper attempts to present a traditional teaching approach in a concise form, and to allow evaluation of the approach as a whole, in contrast to the piecemeal treatment available up to now.
Sanderson, R. T. J. Chem. Educ. 1976, 53, 675.
Atomic Properties / Structure |
Quantum Chemistry |
Covalent Bonding
A simple method for determining the order in which electrons fill subshells  Ausubel, Robert
This paper will present a simple method students can use for determining the correct order in which subshells begin to fill.
Ausubel, Robert J. Chem. Educ. 1976, 53, 645.
Atomic Properties / Structure |
Quantum Chemistry |
Enrichment / Review Materials
Negative energies  Brescia, Frank
Few textbooks remove the mystery of a negative energy by stressing the origin of the minus sign when discussing the theory of the H atom. The author attempts to demystify this convention.
Brescia, Frank J. Chem. Educ. 1976, 53, 557.
Quantum Chemistry |
Atomic Properties / Structure
Spectroscopic terms for equivalent electrons  Wise, John H.
A sample computer program obtained from a previous author on this topic has been modified and extended to produce an output as illustrated in the featured table.
Wise, John H. J. Chem. Educ. 1976, 53, 496.
Laboratory Computing / Interfacing |
Spectroscopy |
Quantum Chemistry
X-ray photoelectron spectroscopy and the role of relaxation energy in understanding chemical shifts  Ellison, Frank O.; White, Michael G.
This article looks at the relaxation process in a strictly theoretical quantity. This is not directly observable, but is a significant component in several theoretical models for calculating, predicting, and understanding core-electron ionization energies in atoms and molecules.
Ellison, Frank O.; White, Michael G. J. Chem. Educ. 1976, 53, 430.
Theoretical Chemistry |
Quantum Chemistry |
Atomic Properties / Structure |
Periodicity / Periodic Table |
Chemometrics
Illustration of some consequences of the indistinguishability of electrons. Use of computer-generated dot-density diagrams  Moore, John W.; Davies, William G.
Because of their visual impact, dot-density diagrams are an excellent pedagogical tool for elementary chemistry, but they are also capable of illuminating a number of rather subtle points, some of which shall be considered in the remainder of this paper.
Moore, John W.; Davies, William G. J. Chem. Educ. 1976, 53, 426.
Atomic Properties / Structure |
Quantum Chemistry
Tape analogs for long chain molecules  Rodriguez, F.
The physical models described here can aid in visualizing the statistical nature of r2 and also the fluctuations both in molecular volume and in r.
Rodriguez, F. J. Chem. Educ. 1976, 53, 92.
Atomic Properties / Structure |
Quantum Chemistry
On the nature of models in atomic and molecular quantum mechanics  Goodfriend, P. L.
The object of this paper is to examine the nature of models as used in atomic and molecular physics and chemistry.
Goodfriend, P. L. J. Chem. Educ. 1976, 53, 74.
Quantum Chemistry |
Atomic Properties / Structure |
Molecular Properties / Structure
A direct calorimetric demonstration of resonance energy in the benzene nucleus  van Vugt, W. H.; Mosselman, C.
This calorimetric experiment is intended as a first contact in chemical education with the aromaticity concept.
van Vugt, W. H.; Mosselman, C. J. Chem. Educ. 1975, 52, 746.
Calorimetry / Thermochemistry |
Resonance Theory
Particles, waves, and the interpretation of quantum mechanics  Christoudouleas, N. D.
A brief description of the conceptual basis of quantum mechanics and the Copenhagen interpretation.
Christoudouleas, N. D. J. Chem. Educ. 1975, 52, 573.
Quantum Chemistry
A simple illustration of the SCF-LCAO-MO method  Snow, R. L.; Bills, J. L.
Self-consistent field-linear combination of atomic-molecular orbital equations for the helium atom are derived and are used to obtain the 1s orbital and the energy of the ground state of helium.
Snow, R. L.; Bills, J. L. J. Chem. Educ. 1975, 52, 506.
Quantum Chemistry
Integral equations in quantum chemistry  Aebersold, Dennis
AN introduction to Green's functions and integral equations.
Aebersold, Dennis J. Chem. Educ. 1975, 52, 434.
Quantum Chemistry |
Mathematics / Symbolic Mathematics
Quantum chemistry. Easing the paradox of the preferred axis for angular momentum  Gutschick, Vincent P.
Explains the apparent preference of the angular momentum vector for one arbitrary axis or orientation.
Gutschick, Vincent P. J. Chem. Educ. 1975, 52, 432.
Quantum Chemistry
An alternative procedure to writing Lewis structures  Imkampe, Karl
Using simple molecular orbital pictures to represent all the resonance structures of larger organic molecules.
Imkampe, Karl J. Chem. Educ. 1975, 52, 429.
Lewis Structures |
Molecular Properties / Structure |
Resonance Theory
Demonstrating a quantum phenomenon with Polaroid sunglasses  Carlton, Terry S.
This demonstration can be used to show that measuring devices for quantum mechanical properties sometimes change the state of systems on which they operate.
Carlton, Terry S. J. Chem. Educ. 1975, 52, 322.
Quantum Chemistry
A particle in a chemical box  Jinks, K. M.
The conventional quantum mechanical problem of a particle in a one-dimensional box can be made more interesting chemically without introducing any more difficult mathematics by employing a potential diagram rather than the usual infinite well.
Jinks, K. M. J. Chem. Educ. 1975, 52, 312.
Quantum Chemistry
Projection operators and their simple applications in chemistry  Sannigrahi, A. B.
Examines the properties of projection operators from the viewpoint of their applicability in chemistry in sufficient detail so that a student need not be mechanical while applying them to actual problems.
Sannigrahi, A. B. J. Chem. Educ. 1975, 52, 307.
Quantum Chemistry |
Theoretical Chemistry |
Mathematics / Symbolic Mathematics
The variation theorem applied to H2+. A simple quantum chemistry computer project  Robiette, Alan G.
Students use a Fortran program to perform calculations for H2+ that illustrate several features of quantum mechanics.
Robiette, Alan G. J. Chem. Educ. 1975, 52, 95.
Quantum Chemistry
The spectrum of atomic lithium. An undergraduate laboratory experiment  Miller, Kenneth J.
The author gives a background on the theory and experimental procedure for the spectrum of atomic lithium.
Miller, Kenneth J. J. Chem. Educ. 1974, 51, 805.
Quantum Chemistry |
Spectroscopy |
Quantitative Analysis |
UV-Vis Spectroscopy |
Atomic Properties / Structure
A non-flame atomic adsorption attachment for trace mercury determination  Lieu, Van T.; Cannon, A.; Huddleston, W. E.
In this experiment, the student sees for himself or herself the importance of trace analysis on samples from the environment and biological systems and experiences first hand the extent to which mercury pollution has affected the student as an individual.
Lieu, Van T.; Cannon, A.; Huddleston, W. E. J. Chem. Educ. 1974, 51, 752.
Toxicology |
Atomic Spectroscopy |
Quantum Chemistry
Ligand group orbitals and normal molecular vibrations. Symmetry simplifications  Hsu, Chao-Yang; Orchin, Milton
The article demonstrates the close connection between the lgo's of a complex and its normal vibrational modes.
Hsu, Chao-Yang; Orchin, Milton J. Chem. Educ. 1974, 51, 725.
Coordination Compounds |
Atomic Properties / Structure |
MO Theory |
Group Theory / Symmetry |
Quantum Chemistry
A general chemistry molecular orbital computer project  Campbell, J. H.
The author introduces a computer project that may aid in helping students learn about linear combination of atomic orbitals.
Campbell, J. H. J. Chem. Educ. 1974, 51, 673.
MO Theory |
Quantum Chemistry
The angular overlap model. How to use it and why  Larsen, Erik; La Mar, Gerd N.
In this article, the angular overlap model, will be discussed in some detail and its formulation as an empirical MO model will be emphasized. The general method for parameterizing the orbital energies in complexes of metal ions with a partly filled d or f shell will be demonstrated and several examples of the utility of this technique will be given.
Larsen, Erik; La Mar, Gerd N. J. Chem. Educ. 1974, 51, 633.
MO Theory |
Metals |
Quantum Chemistry
Energy levels of d1 and d9 ions in chemically significant symmetry sites  Kassman, Allen J.
This article demonstrates that closed form solutions for the energy levels of d1 and d9 electronic systems can be written for almost every chemically significant symmetry group. The excluded groups are of such low symmetry as to preclude meaningful analysis under almost any circumstance.
Kassman, Allen J. J. Chem. Educ. 1974, 51, 605.
Quantum Chemistry |
Atomic Properties / Structure |
Metals |
Group Theory / Symmetry
Determination of the coefficients of Huckel molecular orbital wave functions: A computer program in the Basic language  Rhodes, W. Gale; Brown, Lynn
A Basic computer program for solving sets of up to ten simulations equations is available.
Rhodes, W. Gale; Brown, Lynn J. Chem. Educ. 1974, 51, 595.
MO Theory |
Chemometrics |
Quantum Chemistry |
Laboratory Computing / Interfacing
The Pauli principle and electronic repulsion in helium  Snow, Richard L.; Bills, James L.
This article examines misstatements with respect to the Pauli principle and electronic repulsion in helium .
Snow, Richard L.; Bills, James L. J. Chem. Educ. 1974, 51, 585.
Quantum Chemistry
Wave mechanics without waves  Blinder, S. M.
This article describes an approach to describing wave mechanics that is less mathematically intense than currently popular approaches.
Blinder, S. M. J. Chem. Educ. 1974, 51, 515.
Quantum Chemistry |
Chemometrics
Linear Bohr-Sommerfeld electron paths  Dankel, Thad, Jr.; Levy, Jack B.
In this paper, the authors present a linear Bohr theory of the hydrogen atom and show that the allowed energy levels are exactly those of Bohr.
Dankel, Thad, Jr.; Levy, Jack B. J. Chem. Educ. 1974, 51, 398.
Quantum Chemistry |
Atomic Properties / Structure
Quantum mechanics in a course required of all freshmen  Barnes, Donald G.
The author describes a new courses which provides a common introductory experience for student who will eventually major in science and those who will not.
Barnes, Donald G. J. Chem. Educ. 1974, 51, 396.
Quantum Chemistry
Integrated infrared band intensities: A physical chemistry experiment  Wilson, H. William
The author demonstrates what he has found to be a successful way to illustrate the role of instrumental functions in distorting band contours and pitfalls of data handling by having junior-senior level physical chemistry students carry out routine intensity evaluations as laboratory experiments.
Wilson, H. William J. Chem. Educ. 1974, 51, 392.
Laboratory Equipment / Apparatus |
IR Spectroscopy |
Quantum Chemistry |
Atomic Properties / Structure
Theory of isotropic shifts in the nmr of paramagnetic materials: Part I  Drago, Russell S.; Zink, Jeffrey I.; Richman, Robert M.; Perry, W. D.
This article shows the isotropic shift includes nuclear resonance shifts arising from two different interactions: the "Fermi hyperfine contact" or "scalar" interaction and the electron-nuclear "dipolar" or "pseudocontact" interaction.
Drago, Russell S.; Zink, Jeffrey I.; Richman, Robert M.; Perry, W. D. J. Chem. Educ. 1974, 51, 371.
Nuclear / Radiochemistry |
Quantum Chemistry |
Atomic Properties / Structure
A pedagogic approach to configuration interaction  Coffey, Patrick; Jug, Karl
Methods that transcend the Hartree-Fock method and account for electronic correlation are not so easily explicable in terms of physical models. Using H2 as an example, the authors examine configuration interaction, one of the simplest and most widely used methods, and present what they hope is a useful pedagogic approach.
Coffey, Patrick; Jug, Karl J. Chem. Educ. 1974, 51, 252.
Noncovalent Interactions |
Quantum Chemistry |
Atomic Properties / Structure
A computer program for simulating first-order electron spin resonance spectra  Ling, A. Campbell
A computer program has been written in Fortran IVG to simulate first-order electron spin resonance spectra.
Ling, A. Campbell J. Chem. Educ. 1974, 51, 174.
Spectroscopy |
Quantum Chemistry |
Atomic Properties / Structure |
Laboratory Computing / Interfacing |
Laboratory Equipment / Apparatus
Analog computation for the quantized simple harmonic oscillator   Ohline, R. Wayne
The authors have constructed a computer for the quantized simple harmonic oscillator which has performed quite satisfactorily using inexpensive integrated circuit components.
Ohline, R. Wayne J. Chem. Educ. 1974, 51, 144.
Laboratory Computing / Interfacing |
Quantum Chemistry |
Solid State Chemistry
Line spectrum demonstration for the large lecture hall  Driscoll, Jerry A.
The undergraduate's learning experience with quantum mechanics and Bohr's theory can be greatly enhanced by the presentation of a line spectrum demonstration, but these are often hard to see in large lecture halls. The authors present a physical arrangement of an apparatus that can be easily assembled to allow for easier student viewing in a lecture-hall situation.
Driscoll, Jerry A. J. Chem. Educ. 1974, 51, 97.
Atomic Properties / Structure |
Quantum Chemistry |
Spectroscopy
Resonance theory and the enumeration of Kekule structures  Herndon, William C.
The formulation of resonance theory as it is practiced today is explicated in the well-known books by Pauling and Wheland. Study of these texts show that resonance theory are so drastic that many theoreticians are loathe to ascribe validity to the less rigorous method.
Herndon, William C. J. Chem. Educ. 1974, 51, 10.
Resonance Theory |
Theoretical Chemistry |
Aromatic Compounds |
Molecular Properties / Structure
Introduction to applied quantum chemistry (McGlynn, S. P.; Vanquickenborne, L. G.; Kinoshita, M.; Carroll, D. G.)  Pan, Yuh Kang

Pan, Yuh Kang J. Chem. Educ. 1973, 50, A347.
Quantum Chemistry
A primer of quantum chemistry (Goodrich, F. C.)  Carlton, Terry S.

Carlton, Terry S. J. Chem. Educ. 1973, 50, A308.
Quantum Chemistry
Unique - An interactive quantum mechanical program  Janis, F. Tim; Peterson, Eugene J.
Describes an instructional model designed to provide theoretical information about the Huckel method.
Janis, F. Tim; Peterson, Eugene J. J. Chem. Educ. 1973, 50, 622.
Quantum Chemistry |
Atomic Properties / Structure |
Molecular Modeling |
Molecular Properties / Structure
Report of the Physical Chemistry Subcommittee of the Curriculum Committee  
This report presents a synthesis of considerations that the Physical Chemistry Subcommittee has found pertinent to the analysis of the changing physical chemistry component of the chemistry curriculum.
J. Chem. Educ. 1973, 50, 612.
Thermodynamics |
Quantum Chemistry
Chemistry, bands, bonds, and solids. A translator's notes  Gerstein, Bernard C.
A discussion to help the chemist understand the physicist's study of the solid state.
Gerstein, Bernard C. J. Chem. Educ. 1973, 50, 316.
Solid State Chemistry |
MO Theory |
Quantum Chemistry |
Group Theory / Symmetry
Analog computer solution of a particle in a finite well. A physical chemistry experiment  Marron, Michael T.
This experiment is instructive in three areas: electronics, differential equations, and quantum mechanics.
Marron, Michael T. J. Chem. Educ. 1973, 50, 289.
Quantum Chemistry
Calculations of atomic cartesian coordinates of a molecule - COORD/1130  Rhee, Jay J.; Blocher, Dan
Calculations of atomic cartesian coordinates of a molecular system can be carried out with the computer program described.
Rhee, Jay J.; Blocher, Dan J. Chem. Educ. 1973, 50, 213.
Atomic Properties / Structure |
Quantum Chemistry
A simple method for generating sets of orthonormal hybrid atomic orbitals  Hsu, Chao-Yang; Orchin, Milton
Presents procedures for generating equivalent hybrid orbitals.
Hsu, Chao-Yang; Orchin, Milton J. Chem. Educ. 1973, 50, 114.
Atomic Properties / Structure |
MO Theory |
Quantum Chemistry
A computer assisted experiment in quantum mechanics. A physical chemistry laboratory and/or lecture  Frankel, Eric C.; Davis, Douglas D.
Computer analysis is applied to the calculation of ionization potentials of closed shell atoms by the Harteen-Fock method.
Frankel, Eric C.; Davis, Douglas D. J. Chem. Educ. 1973, 50, 80.
Quantum Chemistry
Qualitative concepts from quantum chemistry (Drago, Russell)  Deskin, William A.

Deskin, William A. J. Chem. Educ. 1972, 49, A606.
Quantum Chemistry |
Qualitative Analysis
Introductory quantum chemistry (Schug, John C.)  Stevenson, Philip E.

Stevenson, Philip E. J. Chem. Educ. 1972, 49, A600.
Quantum Chemistry
Symmetry, orbitals, and spectra. Supplement for symmetry, orbitals, and spectra. Problems and answers (Orchin, Milton; Jaffe, H. H.)  Pan, Yuh Kang

Pan, Yuh Kang J. Chem. Educ. 1972, 49, A433.
Theoretical Chemistry |
MO Theory |
Quantum Chemistry
Physical chemistry, second edition (Castellan, Gilbert W.)  Chesick, John P.

Chesick, John P. J. Chem. Educ. 1972, 49, A433.
Quantum Chemistry
Semiempirical Wave-Mechanical Calculations on Polyatomic Molecules: A Current Review(Daudel, Raymond; Sandorfy, Camille)  Beveridge, David L.

Beveridge, David L. J. Chem. Educ. 1972, 49, A397.
Quantum Chemistry
Molecular quantum mechanics: An introduction to quantum chemistry (Atkins, P. W.)  Jaffe, Hans H.

Jaffe, Hans H. J. Chem. Educ. 1972, 49, A250.
Quantum Chemistry
More certainty about uncertainty  Selinger, B. K.
Discussing the Heisenberg Uncertainty Principle in the context of electronics.
Selinger, B. K. J. Chem. Educ. 1972, 49, 851.
Quantum Chemistry |
Atomic Properties / Structure |
Fourier Transform Techniques
The Planck radiation law and the efficiency of a light bulb  Lehman, Thomas A.
This experiment uses the Planck equation to determine the efficiency of an ordinary light bulb, expressed as the ratio of visible light energy to total emitted energy.
Lehman, Thomas A. J. Chem. Educ. 1972, 49, 832.
Quantum Chemistry |
Photochemistry
Heat capacity and the equipartition theorem  Dence, Joseph B.
Describes the classical equipartition theorem, its modifications due to quantum mechanics, and its application to some substances.
Dence, Joseph B. J. Chem. Educ. 1972, 49, 798.
Quantum Chemistry
The determination of the resonance energy of benzene. A physical chemistry laboratory experiment  Stevenson, Gerald R.
This procedure relies on calorimetry to measure the resonance energy of benzene, a useful way to relate the concepts of aromaticity and resonance energy to experimental thermodynamics.
Stevenson, Gerald R. J. Chem. Educ. 1972, 49, 781.
Aromatic Compounds |
Resonance Theory |
Molecular Properties / Structure |
Calorimetry / Thermochemistry |
Thermodynamics
Use of the Huckel molecular orbital computer programs in teaching  Duke, B. J.
Describes the use of a computer program in a quantum chemistry course for calculating theoretical properties of aromatic compounds by the Huckel molecular orbital method.
Duke, B. J. J. Chem. Educ. 1972, 49, 703.
MO Theory |
Quantum Chemistry |
Theoretical Chemistry |
Aromatic Compounds
The Dirac delta function and the density of states of several systems  Shoemaker, David P.
The assemblage of n quantum mechanical harmonic oscillators is a useful construct in the teaching of statistical mechanics.
Shoemaker, David P. J. Chem. Educ. 1972, 49, 607.
Quantum Chemistry |
Statistical Mechanics
Selective reduction of dinitrobenzenes. An organic laboratory experiment  Idoux, John P.; Plain, Wendell
Different students are assigned different reducing agents and asked to explain why their particular selective reduction occurs as their results indicate.
Idoux, John P.; Plain, Wendell J. Chem. Educ. 1972, 49, 133.
Aromatic Compounds |
Resonance Theory |
Oxidation / Reduction
Guanidine, trimethylenemethane, and "Y-delocalization." Can acyclic compounds have "aromatic" stability?  Gund, Peter
It appears that the Y-shaped configuration of 6 pi electrons as found in guanidine derivatives is an exceptionally stable one.
Gund, Peter J. Chem. Educ. 1972, 49, 100.
Aromatic Compounds |
Molecular Properties / Structure |
Resonance Theory |
MO Theory
Evidence of d pi-acceptor resonance in halogen substituents  Abdulla, Riaz F.
The association of various structural and dynamic phenomena through the postulate of d pi resonance has potential additional predictive value.
Abdulla, Riaz F. J. Chem. Educ. 1972, 49, 64.
Resonance Theory |
Mechanisms of Reactions
Interview with Erich Huckel  Gilde, H.-G. (trans)
Dr. Huckel shares some of his professional experiences. First published in Chemie in Unserer Zeit, 4, 180 (1970). [Debut]
Gilde, H.-G. (trans) J. Chem. Educ. 1972, 49, 2.
Quantum Chemistry |
MO Theory
Elementary derivation of the Boltzmann distribution law  Gibbs, Julian H.
The author considers an elementary collision process in which one or more particles of a system undergo an upward transition through quantum states.
Gibbs, Julian H. J. Chem. Educ. 1971, 48, 542.
Chemometrics |
Quantum Chemistry
Triboelectricity  Plumb, Robert C.; Scott, William T.
Illustrating the quantum mechanical tunnel effect.
Plumb, Robert C.; Scott, William T. J. Chem. Educ. 1971, 48, 524.
Quantum Chemistry |
Atomic Properties / Structure |
Metals |
Applications of Chemistry
Triboelectricity  Plumb, Robert C.; Scott, William T.
Illustrating the quantum mechanical tunnel effect.
Plumb, Robert C.; Scott, William T. J. Chem. Educ. 1971, 48, 524.
Quantum Chemistry |
Atomic Properties / Structure |
Metals |
Applications of Chemistry
Dewar resonance energy  Baird, N. C.
In the present paper, some of the general properties of the Dewar Resonance Energy definition are developed. In particular, the DRE value for a compound is shown to be independent of the numerical values used to bond energies, and the use of DRE in judging the aromaticity of organic molecules is illustrated.
Baird, N. C. J. Chem. Educ. 1971, 48, 509.
Resonance Theory |
Aromatic Compounds |
Molecular Properties / Structure
The concept of quantum numbers. A simplified approach  Selzak, J. A.
Two analogies for quantum mechanics are presented here.
Selzak, J. A. J. Chem. Educ. 1971, 48, 485.
Quantum Chemistry
Vibronic spectra and energy levels of polyatomic molecules. A physical chemistry experiment  Moomaw, William R.; Skinner, James F.
In the experiment described here, the student measures and assigns the vapor phase vibronic spectrum of an aromatic and an azaaromatic molecule.
Moomaw, William R.; Skinner, James F. J. Chem. Educ. 1971, 48, 304.
Aromatic Compounds |
Quantum Chemistry |
Gases |
Spectroscopy
Contour functions for the particle in a 3-D box  Schreiber, H. D.; Spencer, J. N.
The author describes the construction of a probability contour function for a particle in the three dimensional box.
Schreiber, H. D.; Spencer, J. N. J. Chem. Educ. 1971, 48, 185.
Quantum Chemistry |
Atomic Properties / Structure
The symmetries and multiplicities of electronic states in polyatomic molecules  Ellis, R. L.; Jaffe, H. H.
A simple approach has been presented for determining the symmetries and multiplicities of electronic states arising from configurations containing both equivalent and nonequivalent electrons. This method is based on the use of different "building blocks" for each set of electrons described by the same space function.
Ellis, R. L.; Jaffe, H. H. J. Chem. Educ. 1971, 48, 92.
Quantum Chemistry |
Aromatic Compounds |
MO Theory
Orbital symmetry in photochemical transformations  Katz, Hyman
By the consideration of appropriate examples, limitations, and applications of the Woodward-Hoffmann rules, this article seeks to delineate the role of conservation of orbital symmetry in current photochemical investigations.
Katz, Hyman J. Chem. Educ. 1971, 48, 84.
Photochemistry |
Quantum Chemistry |
MO Theory |
Group Theory / Symmetry
Conceptual problems associated with d-orbital models  Johnstone, A. H.
Over the past three years work has been done to isolate and rectify the problems of understanding and learning experienced by students when first confronted with the d-orbital situation and with crystal field theory.
Johnstone, A. H. J. Chem. Educ. 1971, 48, 74.
Crystal Field / Ligand Field Theory |
Atomic Properties / Structure |
Quantum Chemistry |
Coordination Compounds |
Group Theory / Symmetry
Nuclear quadrupole resonance spectroscopy. General principles  Smith, J. A. S.
In order to understand the origin of nuclear quadruple resonance, we need to consider in some detail the electrical interactions between the nuclei and electrons which form part of an atom or molecule. [This is part one. The other articles appear in Feb, March, and April issues in "Topics in Chemical Instrumentation" feature.]
Smith, J. A. S. J. Chem. Educ. 1971, 48, 39.
Quantum Chemistry |
Atomic Properties / Structure |
Enrichment / Review Materials |
Nuclear / Radiochemistry |
Spectroscopy
Atomic and molecular orbital theory (Offenhartz, Peter O'D.)  Pan, Yuh Kang

Pan, Yuh Kang J. Chem. Educ. 1970, 47, A860.
Atomic Properties / Structure |
MO Theory |
Quantum Chemistry
Quantum mechanics of molecular rate processes (Levine, R. D.)  Pan, Yuh Kang

Pan, Yuh Kang J. Chem. Educ. 1970, 47, A724.
Quantum Chemistry
Introduction to quantum chemistry (Anderson, Jay Martin)  E. A. Ogryzlo

E. A. Ogryzlo J. Chem. Educ. 1970, 47, A596.
Quantum Chemistry
Quantum chemistry volume 1: Quantum mechanics and molecular electronic structure (Levine, Ira N.)  Pan, Yuh Kang

Pan, Yuh Kang J. Chem. Educ. 1970, 47, A595.
Quantum Chemistry
Chemical bonding clarified through quantum mechanics (Pimentel, George C.; Spratley, Richard D.)  Bent, Henry A.

Bent, Henry A. J. Chem. Educ. 1970, 47, A489.
Quantum Chemistry
General method for displaying angular dependence of central potential wave functions  Snider, William D.; Brandis, Henry III
Notes the availability of a Fortran IV program for plotting any of the spherical harmonies.
Snider, William D.; Brandis, Henry III J. Chem. Educ. 1970, 47, 774.
Quantum Chemistry
Analog computation for a particle in a finite square potential well  Ohline, R. Wayne
Presents an analog program for the particle in a finite square well
Ohline, R. Wayne J. Chem. Educ. 1970, 47, 651.
Quantum Chemistry
Forces and quantum field theory  Brescia, Frank
This article seeks to explain the nature of forces between nucleons in terms of the quantum field theory for the general reader using a simple analogy.
Brescia, Frank J. Chem. Educ. 1970, 47, 642.
Quantum Chemistry |
Atomic Properties / Structure
Quantum mechanics with a little less mystery  Cropper, William H.
A "humanistic" basis can be defined for quantum mechanics that consists largely of two concepts: the superposition principle and the correspondence principle.
Cropper, William H. J. Chem. Educ. 1969, 46, 839.
Quantum Chemistry
A NMR laboratory-problem for introductory quantum chemistry  Kuhlmann, Karl F.; Braun, Charles L.
Presents a "programmed solution" of the NMR spectrum of two strongly coupled protons that allows students to work out this problem with a minimum of coaching.
Kuhlmann, Karl F.; Braun, Charles L. J. Chem. Educ. 1969, 46, 750.
NMR Spectroscopy |
Quantum Chemistry
Plasma Spectroscopy (Marr, Geoffrey V.)   Kana'an, Adli S.

Kana'an, Adli S. J. Chem. Educ. 1969, 46, 704.
Spectroscopy |
Quantum Chemistry |
Atomic Properties / Structure |
Atomic Spectroscopy
Foundations of Quantum Chemistry (Peacock, T. E.)  De Heer, J.

De Heer, J. J. Chem. Educ. 1969, 46, 702.
Quantum Chemistry
Elementary quantum theory of elastic molecular scattering  Raw, C. J. G.; Karrenbrock, A. J.
It is the purpose of this article to show in outline how some of the basic ideas of quantum scattering theory can be used to supplement the usual topics covered in elementary quantum chemistry.
Raw, C. J. G.; Karrenbrock, A. J. J. Chem. Educ. 1969, 46, 589.
Quantum Chemistry
Subroutines for evaluation of integrals for student quantum chemistry calculations  Chesick, John P.
Discusses the use of Fortran subroutines for the evaluation of integrals in quantum chemistry calculations.
Chesick, John P. J. Chem. Educ. 1969, 46, 432.
Quantum Chemistry |
Chemometrics
Rationalization of the ?J = 1 selection rule for rotational transitions  Moynihan, Cornelius T.
Presents a simple classical physical analog that allows one to rationalize the the ?J = 1 selection rule for rotational transitions.
Moynihan, Cornelius T. J. Chem. Educ. 1969, 46, 431.
Quantum Chemistry |
Molecular Properties / Structure
Research problem for undergraduates  Peters, J. Theodore; LaLevic, Maria
A short note on a student investigation of intensity ratios of doublets of the alkalis using inert gases.
Peters, J. Theodore; LaLevic, Maria J. Chem. Educ. 1969, 46, 427.
Undergraduate Research |
Quantum Chemistry |
Gases |
Descriptive Chemistry
Calculation of NMR shift using particle in a box wave functions: An undergraduate exercise  Flewwelling, R. B.; Laidlaw, W. G.
Presents an exercise in the calculation and use of energy eigen values and eigen functions as applied to the NMR shift of a series of polyenylic ions.
Flewwelling, R. B.; Laidlaw, W. G. J. Chem. Educ. 1969, 46, 355.
NMR Spectroscopy |
Quantum Chemistry |
UV-Vis Spectroscopy
The polynomial method of quantum chemistry: An introduction  Beste, Lawrence F.
The purpose of this paper is to explain thoroughly, but in easy stages, how the solutions to a number of key problems in quantum mechanics occur as polynomials, or power series of finite length.
Beste, Lawrence F. J. Chem. Educ. 1969, 46, 151.
Quantum Chemistry |
Chemometrics
Elementary Quantum Chemistry (Pilar, Frank L.)  Companion, Audrey L.

Companion, Audrey L. J. Chem. Educ. 1968, 45, A922.
Quantum Chemistry
Educational film loops on atomic and molecular structure  Wahl, Arnold C.; Blukis, Uldis
Describes six films dealing with fundamental principles of atomic and molecular structure.
Wahl, Arnold C.; Blukis, Uldis J. Chem. Educ. 1968, 45, 787.
Atomic Properties / Structure |
Molecular Properties / Structure |
Quantum Chemistry
Some correlations between Pauling radii and self-consistent field wave functions  Goldberg, Stephen Z.
Presents possible correlations between Pauling radii and self-consistent field wave functions
Goldberg, Stephen Z. J. Chem. Educ. 1968, 45, 638.
Atomic Properties / Structure |
Quantum Chemistry
Cross conjugation  Phelan, Nelson F.; Orchin, Milton
Although qualitative conclusions may be obtained by judicious use of simple resonance theory, even in simple systems the electron distribution and extent of conjugation between the nonconjugated centers in cross conjugation is most effectively illustrated by molecular orbital descriptions.
Phelan, Nelson F.; Orchin, Milton J. Chem. Educ. 1968, 45, 633.
Valence Bond Theory |
MO Theory |
Resonance Theory
An elementary approach to the wave-mechanical harmonic oscillator  Schutte, C. J. H.
Examines the one-dimension double linear harmonic oscillator in a semi-quantitative way.
Schutte, C. J. H. J. Chem. Educ. 1968, 45, 567.
Quantum Chemistry
Relativistic quantum chemistry: The electrons and the nodes  Powell, Richard E.
Addresses a common question, "How do electrons get across the nodes?"
Powell, Richard E. J. Chem. Educ. 1968, 45, 558.
Quantum Chemistry |
Atomic Properties / Structure
A computer experiment in microwave spectroscopy  Pollnow, Gilbert F.; Hopfinger, Anton J.
Describes the application of a computer program to calculate the rigid rotor energy levels for any molecule.
Pollnow, Gilbert F.; Hopfinger, Anton J. J. Chem. Educ. 1968, 45, 528.
Spectroscopy |
Quantum Chemistry |
Molecular Properties / Structure
Demonstration of the uncertainty principle  Laurita, William
Describes a conceptual demonstration of Heisenberg's uncertainty principle.
Laurita, William J. Chem. Educ. 1968, 45, 461.
Quantum Chemistry
Wave mechanics for chemists (Cumper, C. W. N.)  de Heer, J.

de Heer, J. J. Chem. Educ. 1967, 44, A468.
Quantum Chemistry
Observation of stationary waves  Yamana, Shukichi
A convenient way of observing standing waves.
Yamana, Shukichi J. Chem. Educ. 1967, 44, A465.
Quantum Chemistry
Methods of quantum chemistry (Veselov, M. G.)  Parr, Robert G.

Parr, Robert G. J. Chem. Educ. 1967, 44, A162.
Quantum Chemistry
Basic concepts in quantum mechanics (Kompaneyets, Alexander)  Bent, Henry A.

Bent, Henry A. J. Chem. Educ. 1967, 44, A80.
Quantum Chemistry
Introduction to quantum theory (Hameka, Hendrik F.)  Offenhartz, Peter O'D.

Offenhartz, Peter O'D. J. Chem. Educ. 1967, 44, 773.
Quantum Chemistry
The conceptual development of quantum mechanics (Jammer, Max)  Pilar, F. L.

Pilar, F. L. J. Chem. Educ. 1967, 44, 308.
Quantum Chemistry
Student exercises in wave function calculations  Osterheld, R. Keith
Describes eleven student exercises in wave function calculations.
Osterheld, R. Keith J. Chem. Educ. 1967, 44, 286.
Quantum Chemistry |
Chemometrics |
Atomic Properties / Structure
The electron repulsion theory of the chemical bond. II. An alternative to resonance hybrids  Luder, W. F.
The author proposes the electron repulsion theory of the chemical bond as an alternative to resonance hybrids.
Luder, W. F. J. Chem. Educ. 1967, 44, 269.
Covalent Bonding |
Resonance Theory
Mathematics for scientists. Mathematical methods in the physical sciences. Mathematics for quantum chemistry (Bak, Thor A.; Lichtenberg, Jonas; Boas, Mary L.; Anderson, Jay Martin)  Moore, Walter J.

Moore, Walter J. J. Chem. Educ. 1967, 44, 246.
Mathematics / Symbolic Mathematics |
Quantum Chemistry |
Enrichment / Review Materials
A forecast for theoretical chemistry  Hirschfelder, Joseph O.
This award address for the Peter Debye Award in physical chemistry focusses on the past, present, and future of quantum mechanics.
Hirschfelder, Joseph O. J. Chem. Educ. 1966, 43, 457.
Theoretical Chemistry |
Quantum Chemistry
Quantum organic chemistry (Higasi, Kenti; Baba, Hiroaki; Rembaum, Alan)  Pilar, Frank L.

Pilar, Frank L. J. Chem. Educ. 1966, 43, 395.
Quantum Chemistry
Electronic partition function paradox  Strickler, S. J.
The apparent paradox of the divergent partition function can be resolved, and it does not mean that either quantum theory or statistical mechanics are wrong.
Strickler, S. J. J. Chem. Educ. 1966, 43, 364.
Thermodynamics |
Quantum Chemistry |
Statistical Mechanics
V - Atomic orbitals  Berry, R. Stephen
Examines atomic orders of magnitude and the Bohr atom, matter waves, one- and many-electron systems, and the correlation problem.
Berry, R. Stephen J. Chem. Educ. 1966, 43, 283.
Atomic Properties / Structure |
Quantum Chemistry
Atomic orbitals: Limitations and variations  Cohen, Irwin; Bustard, Thomas
The three most widely used methods of arriving at a set of atomic orbitals afford respective hydrogen-like orbitals, self-consistent field orbitals, and various analytical approximations such as the Slater or Morse orbitals, all of which may differ greatly in shape and size from each other.
Cohen, Irwin; Bustard, Thomas J. Chem. Educ. 1966, 43, 187.
Atomic Properties / Structure |
Quantum Chemistry
Concepts of species and state in chemistry and molecular physics  Goodfriend, P. L.
This article examines the concepts of species and state in chemistry and molecular physics.
Goodfriend, P. L. J. Chem. Educ. 1966, 43, 95.
Quantum Chemistry |
Diastereomers |
Molecular Properties / Structure
An introduction to quantum-mechanical operators  Hall, Peter G.
This article outlines a simple introduction to quantum-mechanical operators that does not require advanced mathematical knowledge.
Hall, Peter G. J. Chem. Educ. 1966, 43, 38.
Quantum Chemistry
Electronic interactions between nonconjugated groups  Ferguson, Lloyd N.; Nnadi, John C.
The purpose of this paper is to discuss some of the different molecular systems in which electronic interactions between classically nonconjugated groups are explicable in terms of molecular orbital theory as well as nonclassical resonance theory.
Ferguson, Lloyd N.; Nnadi, John C. J. Chem. Educ. 1965, 42, 529.
MO Theory |
Resonance Theory |
Molecular Properties / Structure
A molecular spectral corroboration of elementary operator quantum mechanics  Gerkin, Roger E.
This experiment has been prepared especially for first year students and assumed no prior familiarity with either theory or practice of spectrophotometry.
Gerkin, Roger E. J. Chem. Educ. 1965, 42, 490.
Quantum Chemistry |
Spectroscopy
Physical chemistry in the engineering curriculum  Paul, Martin A.; Bauer, S. H.
Examines the development of engineering as a discipline and a course for engineers at Cornell University, "Introduction to Materials Science," that incorporates physical chemistry.
Paul, Martin A.; Bauer, S. H. J. Chem. Educ. 1965, 42, 196.
Materials Science |
Quantum Chemistry
Behavior of electrons in atoms: Structure, spectra, and photochemistry of atoms (Hochstrasser, Robin M.)  Gregory, N. W.

Gregory, N. W. J. Chem. Educ. 1965, 42, 62.
Atomic Properties / Structure |
Photochemistry |
Spectroscopy |
Quantum Chemistry
Introduction to the Quantum Theory (Park, David)  Strickler, S. J.

Strickler, S. J. J. Chem. Educ. 1964, 41, A964.
Quantum Chemistry
Quantum Biochemistry (Pullman, Bernard; Pullman, Alberte)  Perrin, Charles

Perrin, Charles J. Chem. Educ. 1964, 41, A888.
Quantum Chemistry
Quantum mechanics (Messiah, Albert; Potter, J., trans.)  Westrum, Edgar F., Jr.

Westrum, Edgar F., Jr. J. Chem. Educ. 1964, 41, A288.
Quantum Chemistry
Quantum theory of solids (Kittel, C.)  Moore, W. J.

Moore, W. J. J. Chem. Educ. 1964, 41, 516.
Solids |
Quantum Chemistry
Quantum theory of molecular electronic structure (Parr, Robert)  Jaffe, H. H.

Jaffe, H. H. J. Chem. Educ. 1964, 41, 172.
Quantum Chemistry
The wave mechanics of electrons in metals (Raimes, Stanley)  Goland, Allen N.

Goland, Allen N. J. Chem. Educ. 1963, 40, A60.
Atomic Properties / Structure |
Metals |
Quantum Chemistry
Quantum theory of molecules and solids. Volume 1, electronic structure of molecules (Slater, John C.)  Dewar, Michael J. S.

Dewar, Michael J. S. J. Chem. Educ. 1963, 40, 615.
Quantum Chemistry
Rules for molecular orbital structures  Meislich, Herbert
In view of the fact that molecular orbital theory makes more correct predictions and avoids the misconceptions that arise in the minds of novice students when they are exposed to resonance theory, it would be better to use M.O. theory as much as possible in teaching organic chemistry.
Meislich, Herbert J. Chem. Educ. 1963, 40, 401.
MO Theory |
Resonance Theory
The use of n-center bonds  Carpenter, Gene B.
The quantum mechanical basis of the n-center bond is summarized, some of its qualitative features are deduced, and a variety of illustrative applications are presented.
Carpenter, Gene B. J. Chem. Educ. 1963, 40, 385.
Covalent Bonding |
Quantum Chemistry
Quantum theory: Max Planck  Garrett, Alfred B.
Examines Planck's development of the quantum theory.
Garrett, Alfred B. J. Chem. Educ. 1963, 40, 262.
Quantum Chemistry
Theories of electrons in molecules (Simpson, William T.)  Jaffe, Hans H.

Jaffe, Hans H. J. Chem. Educ. 1963, 40, 232.
Quantum Chemistry
Letters to the editor  Brescia, Frank
Comments of the derivation of the zero point vibrational energy from the uncertainty principle.
Brescia, Frank J. Chem. Educ. 1963, 40, 93.
Quantum Chemistry
Introductory organic quantum chemistry (Karagounis, Georg)  Loebl, E. M.

Loebl, E. M. J. Chem. Educ. 1962, 39, A980.
Quantum Chemistry
Quantum Mechanics (Merzbacher, Eugen)  Ross, John

Ross, John J. Chem. Educ. 1962, 39, A414.
Quantum Chemistry
Valency and molecular structure (Cartmell, E.; Fowles, G. W. A.)  Benfey, O. T.

Benfey, O. T. J. Chem. Educ. 1962, 39, 378.
Quantum Chemistry |
Molecular Properties / Structure
The language of quantum mechanics  Maybury, Robert H.
Presents background material for teaching students important concepts regarding quantum mechanics that forms the basis of much of chemistry.
Maybury, Robert H. J. Chem. Educ. 1962, 39, 367.
Quantum Chemistry
Coulomb and resonance integrals in molecular orbital theory  Melander, Lars
This paper deals with an illustration of how magnitudes such as Coulomb and resonance integrals arise in molecular orbital, linear combination of atomic orbitals theory.
Melander, Lars J. Chem. Educ. 1962, 39, 343.
MO Theory |
Quantum Chemistry
The electronic structures and stereochemistry of NO2+, NO2, and NO2-  Panckhurst, M. H.
A comparison of the electronic structures and stereochemistry of NO2+, NO2, and NO2-.
Panckhurst, M. H. J. Chem. Educ. 1962, 39, 270.
Stereochemistry |
Molecular Properties / Structure |
Resonance Theory
Quantum Chemistry: Methods and Applications (Daudel, R.; Lefevre, R.; Moser, C.)  Loebl, E. M.

Loebl, E. M. J. Chem. Educ. 1961, 38, 103.
Quantum Chemistry
Quantum mechanics for organic chemists  Pilar, Frank L.
describes a short course in quantum mechanics for graduate students.
Pilar, Frank L. J. Chem. Educ. 1960, 37, 587.
Quantum Chemistry
The third law of thermodynamics, the unattainability of absolute zero, and quantum mechanics  Loebl, Ernest M.
Usual statements of the third law may cause many students to draw the erroneous conclusion that the third law is a very weak statement of general applicability or a strong positive statement that applies in only a vanishingly small number of cases.
Loebl, Ernest M. J. Chem. Educ. 1960, 37, 361.
Thermodynamics |
Quantum Chemistry
The contributions of Fritz Arndt to resonance theory  Campaigne, E.
Examines the contribution of Fritz Arndt to resonance theory and his work regarding the nature of bonds in pyrone ring systems.
Campaigne, E. J. Chem. Educ. 1959, 36, 336.
Resonance Theory |
Aromatic Compounds |
Covalent Bonding
A quantum mechanical theory of complex ion formation: The electrostatic nature of binding  Kimball, George E.; Loebl, Ernest M.
This paper concerns itself with the current state of the theory of chemical binding of coordination compounds in general and of the complexes formed by the transition metals in particular.
Kimball, George E.; Loebl, Ernest M. J. Chem. Educ. 1959, 36, 233.
Coordination Compounds |
Transition Elements |
Quantum Chemistry |
Covalent Bonding
Theoretical chemistry in Russia  Hunsberger, I. Moyer
Examines contributions to organic structural theory and Russian criticisms of resonance theory.
Hunsberger, I. Moyer J. Chem. Educ. 1954, 31, 504.
Resonance Theory
Kekule's theory of aromaticity  Gero, Alexander
Examines what Kekule really wrote in his famous paper on the structure of benzene.
Gero, Alexander J. Chem. Educ. 1954, 31, 201.
Aromatic Compounds |
Molecular Properties / Structure |
Resonance Theory
Predicting reactions of a resonance hybrid from minor canonical structures  Gero, Alexander
Little effort seems to have been made to set up any general rules on the relative contributions of the several structural formulas (canonical structures) used to represent a resonance hybrid to the reactions of the hybrid.
Gero, Alexander J. Chem. Educ. 1954, 31, 136.
Resonance Theory |
Mechanisms of Reactions
Letters  Bent, Richard L.
Addresses issues raised regarding an earlier paper on isomerism and mesomerism.
Bent, Richard L. J. Chem. Educ. 1953, 30, 648.
Molecular Properties / Structure |
Resonance Theory |
Covalent Bonding
Letters  Ferreira, Ricardo Carvalho
Identifies some inconsistencies in an earlier paper on isomerism and mesomerism.
Ferreira, Ricardo Carvalho J. Chem. Educ. 1953, 30, 647.
Molecular Properties / Structure |
Resonance Theory |
Covalent Bonding
Letters  Wolfrom, Melville L.
The author encourages American chemists to familiarize themselves with the conventions of representing configurational formulas.
Wolfrom, Melville L. J. Chem. Educ. 1953, 30, 479.
Molecular Modeling |
Molecular Properties / Structure |
Nomenclature / Units / Symbols |
Resonance Theory
Aspects of isomerism and mesomerism. I. (a) Formulas and their meaning (b) Mesomerism  Bent, Richard L.
Examines molecular, empirical, structural, configurational, and projection formulas, as well as mesomerism (electronic isomers) and various types of resonance.
Bent, Richard L. J. Chem. Educ. 1953, 30, 220.
Molecular Properties / Structure |
Nomenclature / Units / Symbols |
Resonance Theory
Letters  Brescia, Frank
The author calls for someone to invent another term for the word resonance as applied to the field of molecular structure.
Brescia, Frank J. Chem. Educ. 1952, 29, 261.
Resonance Theory |
Nomenclature / Units / Symbols |
Molecular Properties / Structure
The concept of resonance energy in elementary organic chemistry  Gero, Alexander
The author describes an empirically-based presentation of resonance energy that is perfectly within reach of introductory organic students.
Gero, Alexander J. Chem. Educ. 1952, 29, 82.
Resonance Theory
About a machistic theory in chemistry and its propagandists  Tatevskii, V. M.; Shakhparanov, M. I.
Russian scientists attack the resonance theory and the use of resonance structures.
Tatevskii, V. M.; Shakhparanov, M. I. J. Chem. Educ. 1952, 29, 13.
Molecular Properties / Structure |
Resonance Theory
The present state of the chemical structural theory  Kursanov, D. N.; Gonikberg, M. G.; Dubinin, B. M.; Kabachnik, M. I.; Kaverzneva, E. D.; Prilezhaeva, E. N.; Sokolov, N. D.; Freidlina, R. Kh.
Several members of the Russian Academy of Sciences attack the resonance theory and resonance structures.
Kursanov, D. N.; Gonikberg, M. G.; Dubinin, B. M.; Kabachnik, M. I.; Kaverzneva, E. D.; Prilezhaeva, E. N.; Sokolov, N. D.; Freidlina, R. Kh. J. Chem. Educ. 1952, 29, 2.
Molecular Properties / Structure |
Resonance Theory