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 e_{g} 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 transitionmetal 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 abinitio VB calculation of the ground states of H2+, H2, He2+, and He2 gives a fair description of the exchangeoverlap 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 MorsePekeris oscillator model for the calculation of the vibrationrotation energy levels of diatomic molecules, demonstrating that it is possible to develop the model through an alternative method that allows correction of the MorsePekeris model through firstorder 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 autostarting 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 TwoDimensional Quantum Problem Visualized by Scanning Tunneling Microscopy Mark D. Ellison This article presents a twodimensional, particleinabox 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 upperlevel laboratory where the principles of quantum mechanics are studied, linear polyynes are synthesized and then the predictions of a onedimensional, 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 
UVVis 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 Frster 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 
UVVis 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 firstyear 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 waveparticle 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 TimeDependent 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 threecomprising the bulk of the bookinclude topics such as molecular dynamics, femtosecond spectroscopy, one and twophoton 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 groundstate 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 Schrdinger equation for a diatomic oscillator. Calculations of the vibrationrotation 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 ParticleinaBox 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 particleinabox model. Rice, Charles V.; Giffin, Guinevere A. J. Chem. Educ. 2008, 85, 842.
Fluorescence Spectroscopy 
Materials Science 
Nanotechnology 
Quantum Chemistry 
Semiconductors 
Spectroscopy 
UVVis Spectroscopy

AcidCatalyzed Enolization of βTetralone Brahmadeo Dewprashad, Anthony Nesturi, and Joel Urena This experiment allows students to use 1H NMR to compare the rates of substitution of benzylic and nonbenzylic 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 onedimensional Schrdinger equation for boundstate problems involving realistic potentials. It uses a "black box" Fortran code, which implements the popular discretevariable 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 leftstep 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 TwoElectron 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 singletstate wave function is not orthogonal to the groundstate 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 
UVVis 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 reflectanceFourier transform infrared spectroscopy in upperlevel 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: 9780815340911 (paper). $49.95Physical Chemistry: Statistical Mechanics (Horia Metiu) Taylor & Francis, New York, London, 2006. 292 pp. ISBN: 9780815340850 (paper). $44.95 Physical Chemistry: Kinetics (Horia Metiu) Taylor & Francis, New York, London, 2006. 169 pp. ISBN: 9780815340898 (paper). $44.95 Physical Chemistry: Quantum Mechanics (Horia Metiu) Taylor & Francis, New York, London, 2006. 481 pp. ISBN: 9780815340874 (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 thinlayer 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 HartreeFock 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 NonOrthogonal and Orthogonal Valence Bond Methods Illustrated on the Hydrogen Molecule Celestino Angeli, Renzo Cimiraglia, and JeanPaul 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, JeanPaul. J. Chem. Educ. 2008, 85, 150.
Covalent Bonding 
Molecular Properties / Structure 
Quantum Chemistry 
Theoretical Chemistry 
Valence Bond Theory

Observation and Analysis of N_{2}O Rotation–Vibration Spectra Mark S. Bryant, Scott W. Reeve, and William A. Burns The linear molecule N2O is presented as an alternative gasphase species for the ubiquitous undergraduate physical chemistry rotationvibration 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 thirdyear undergraduate chemistry laboratory exercise in which a number of techniques and concepts are applied to the photochemical and thermal cycloadditions of nitrostyrene and 2,3dimethylbutadiene. The exercises include synthesis, NMR spectroscopy, and computerbased 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 conceptselectronegativity, polar covalent bonding, inductive and steric effects, resonance, and aromaticitythe 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 UVvis spectra. The calculated spectra are used to show the trends in absorption band shifts upon addition of electrondonating or electronwithdrawing 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 
UVVis Spectroscopy

Exploring Orthonormal Functions Theresa Julia Zielinski In this document students explore orthonormal functions using particleinabox wave functions. The particleinabox 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 particleinabox 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 ParticleinaBox Model Works Well for Cyanine Dyes but Not for Conjugated Polyenes Jochen Autschbach The results of this investigation explain the success of the particleinabox in modeling absorption wavelengths of conjugated delocalized chains with small bondlength alternation such as cyanine dyes. Autschbach, Jochen. J. Chem. Educ. 2007, 84, 1840.
Dyes / Pigments 
MO Theory 
Physical Properties 
Quantum Chemistry 
Spectroscopy 
UVVis 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 Xstate and Bstate 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 
UVVis Spectroscopy

Introducing the Practical Aspects of Computational Chemistry to Undergraduate Chemistry Students Jason K. Pearson Presents a laboratory exercise in which students use traditional secondyear 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

ParticleinaBox 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 juniorsenior 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 Schrdinger 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 Hydrogenlike 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 methanolwater 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 Hckel molecular orbital theory is shown to be uniquely useful in understanding and interpreting the mechanism of covalent bonding. Using the Hckel 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 computationalexperimental project is described in which upperlevel 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 (HLCI) Stéphane Humbel A method to obtain the weights of Lewis structures from Hckel 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 Experimentalists 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 weaklybound, diatomic molecules of helium stable at temperatures in the millikelvin range. Quantummechanical computations confirm that the HeHe 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, singlettriplet 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

HighResolution Vibration–Rotation Spectroscopy of CO_{2}: Understanding the Boltzmann Distribution Karen J. Castle In this undergraduate physical chemistry laboratory experiment, students acquire a highresolution infrared absorption spectrum of carbon dioxide and use their data to show that the rotationalvibrational 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 highlevel 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/6311G** 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 SO_{2} 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 ParticleintheBox and HAtom Problems Todd M. Hamilton In this assignment, students solve the Schrdinger 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 observationsone 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 HartreeFock (HF) method of homolytic bond dissociation by using localization and delocalization indices defined in the framework of the atomsinmolecules 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 GasPhase Reactions Annia Galano, J. Raúl AlvarezIdaboy, and Annik VivierBunge The goal of this work is to show that computational quantum chemistry is a powerful tool for understanding realworld chemical problems. Several examples of gasphase reaction kinetics are described. Galano, Annia; AlvarezIdaboy, J. Raúl; VivierBunge, Annik. J. Chem. Educ. 2006, 83, 481.
Applications of Chemistry 
Atmospheric Chemistry 
Computational Chemistry 
KineticMolecular 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 timeindependent Schrdinger equation within BornOppenheimer approximation and neglecting relativistic effects. Sordo, José A. J. Chem. Educ. 2006, 83, 480.
Computational Chemistry 
MO Theory 
Quantum Chemistry 
Theoretical Chemistry

Why the LowerEnergy 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 
MainGroup Elements 
Periodicity / Periodic Table 
Physical Properties 
Quantum Chemistry 
Theoretical Chemistry

The Old Quantum Theory for H_{2}^{+}: 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 oneelectron 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 ^{1}H 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

FineStructure 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 finestructure 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 
UVVis 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 Lewistype 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 HAtom 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 finitedifference boundaryvalue 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 = mc^{2}? 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 
KineticMolecular Theory

It Was a Very Good Year John W. Moore In this issue, JCE celebrates the centennial of Einsteins annus mirabilismiraculous yearwith papers about Einstein, E = mc2, Brownian motion, relativistic effects on the properties of heavy maingroup 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

SelfConsistent 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 selfconsistent 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, 427435 Valerio Magnasco Corrections to "A Model for the Chemical Bond," J. Chem. Educ. 2004, 81, 427435. Magnasco, Valerio. J. Chem. Educ. 2005, 82, 1311.
MO Theory 
Molecular Properties / Structure 
Quantum Chemistry 
Covalent Bonding

SingleSlit 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 lowlying 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 particleinabox 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. Shidas book, The Chemical Bond: A Fundamental QuantumMechanical 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 OneDimensional Schödinger Equation Celestino Angeli, Stefano Borini, and Renzo Cimiraglia A simple algorithm for the numerical solution of the Schrdinger equation for a onedimensional 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 singlemolecule spectroscopy of adsorbates on surfaces. Examples of molecular images with submolecular 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 standalone 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 collegelevel 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 dOrbital 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 documents handson 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 Schrdinger 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

sp^{3}d^{n}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 quantummechanical harmonic oscillator is approximately valid. The exercise demonstrates that, for a wellbehaved 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 standardstate conventions required to compare theoretically predicted and experimentally measured one and twoelectron 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 Hckel 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 Schrdinger 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 (twodimensional problem) and a particle in a spherical box (threedimensional 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 CO_{2}(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 OneDimensional 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 LarsFride 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, LarsFride; 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 thirdyear 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 Prouts hypothesis, the visible spectrum of hydrogen, the Bohr model of the hydrogen atom, the finestructure constant, quantum mechanics, isotopes of hydrogen, nuclear magnetic resonance, electron and nuclear spin, quantum electrodynamics, deuterium abundance and cosmology, antimatter, and BoseEinstein 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 twodimensional 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, onedimensional 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 PoschlTeller potential. Williams, Brian W.; Pronchik, Jeremy N. J. Chem. Educ. 2003, 80, 918.
Quantum Chemistry 
Theoretical Chemistry

CHEDSponsored Workshops Teacher workshop and quantum concepts programs for the ACS National Meeting: New York City, September 711, 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 timedependent Schrdinger equation in the context of understanding femtochemistryl. After a review of the timeindependent harmonic oscillator model students study the process of exciting molecules with an ultrafast laser pulse and in a superposition that has timedependent behavior Ellison, Mark David. J. Chem. Educ. 2003, 80, 581.
Computational Chemistry 
Atomic Properties / Structure 
Lasers 
Quantum Chemistry 
Spectroscopy 
Mathematics / Symbolic Mathematics

Visualizing ParticleinaBox Wavefunctions Using Mathcad Edmund L. Tisko Using the builtin differential equation solvers and the graphical capabilities of Mathcad, students can visualize the wavefunctions of the particleinabox 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 ParticleinaBox 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 CDROM, 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 TI89 Calculator Warren J.C. Menezes Examples of using the TI89 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 HOMOLUMO 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 abinitio analogs, Huckel I and II provide a "handson" 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, onedimensional 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 densityfunctional 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 realworld 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 problemsolving 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

KetoEnol Tautomers in a Carbonyl Phosphonium Salt David E. Berry and G. W. Patenaude Observations of ketoenol 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 PotentialEnergyOnly Models Lowe, John P. Discussion of the suitability of a potentialonly 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 PotentialEnergyOnly 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 PotentialEnergyOnly Models (re J. Chem. Educ. 2000, 77, 155156) 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 PotentialEnergyOnly Models (re J. Chem. Educ. 2000, 77, 155156) Frank Rioux and Roger L. DeKock Discussion of the suitability of a potentialonly 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 
BrønstedLowry 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 Schrdinger's equation for model systems based on the WentzelKramersBrillouin (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 PotentialEnergyOnly Models (re J. Chem. Educ. 2000, 77, 155156) John P. Lowe Commentary on the suitability of the potentialenergyonly (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 PotentialEnergyOnly Models (re J. Chem. Educ. 2000, 77, 155156) Frank Rioux and Roger L. DeKock Commentary on the suitability of the potentialenergyonly (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 PotentialEnergyOnly Models (re J. Chem. Educ. 2000, 77, 155156) 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 UVvis 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 
UVVis 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 XO 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, 14921494) 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 twoparticleinabox 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 HAtom 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 contextrich 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 Computergenerated graphs of the numerical solutions of the angular momentum Schrdinger 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 BornOppenheimer 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 spacelike (tachyonic) quantum states. Molski, Marcin. J. Chem. Educ. 2001, 78, 397.
Quantum Chemistry 
Theoretical Chemistry

Two Particles in a Box Igor Novak The classical particleinabox model is extended to include two noninteracting, 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 BoseEinstein 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 manyelectron atoms is analyzed in terms of the breakdown of commutativity of the RungeLenz 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 undergraduategraduatelevel exercise in the computational quantum chemistry of NMR parameters for a series of fluorinecontaining diatomic molecules for which experimental spinrotation data are available. Calculations carried out at the RHF/6311++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

Cl_{2}O_{4} 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 onedimensional Schrdinger equation (the finitedifference boundaryvalue 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 hydrogenlike 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 oxygenrich propane gas flames have been recorded in mediumhigh 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 
UVVis Spectroscopy

Variational Principle for a Particle in a Box Juan I. Casaubon and Graham Doggett The particleinabox 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 HalfFilled 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 halfshell stability is explained in terms of exchange energy, for which the alternative term parallel spin avoidance factor is suggested. It is recommended that for preuniversity 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 BenAmotz 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.; BenAmotz, 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 MiinLiang 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, MiinLiang; Quitevis, Edward L. J. Chem. Educ. 2000, 77, 637.
Dyes / Pigments 
Atomic Properties / Structure 
Molecular Properties / Structure 
UVVis 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 Schrdinger 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 ChemistryA 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 Schrdinger 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 WaiKee 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 graduatelevel takehome questions. Comments on the physical meaning of some of the results are also provided. Mak, Thomas C. W.; Li, WaiKee. 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 AcidBase 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, 3,5dimethylpyridine, and 2,6dimethylpyridine 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 potentialenergyonly models. A simple potentialenergyonly 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 timeindependent perturbation theory is developed, which has significant advantages over the traditional RayleighSchrdinger 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 matrixinversion scheme. Reed, B. Cameron. J. Chem. Educ. 1999, 76, 1444.
Quantum Chemistry

The HartreeFock SelfConsistent Field: An Allegorical Connection Using Two Coupled Harmonic Oscillators Michael Messina A simple analogy between the application of the HF selfconsistent 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 selfconsistent field method: orbital energies, correlation energy, wave function correlation, the HartreeFock 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 boxesandarrows is usually used to describe electronic states and spinorbit coupling in atoms. This method, as it stands, can only be applied to light atoms (i.e., LScoupling). We present an analogous method that can be applied to heavy atoms (i.e., the case of jjcoupling). 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 thirdyearlevel quantum chemistry course, students solve the hydrogen atom and H2+ problems by using the socalled 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 onehour computeraided 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 FranckCondon Principle and Condon Parabolas in a Physical Chemistry or Quantum Physics Course Jean M. Standard and Brian K. Clark A discussion of FranckCondon factors and the associated Condon parabola suitable for inclusion in a junior or seniorlevel physical chemistry or quantum physics course is presented. The Condon parabola is a convenient means of displaying and visualizing the values of FranckCondon 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 
UVVis 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 chemistrycovalent and coordinate bonding, resonance delocalization, aromaticity, Hbonding, hyperconjugationcan also be seen as special cases of a central superposition paradigm: the "donoracceptor" 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 WoodwardHoffman Rules Carl W. David The Hckel theory is applied to electrocyclization reactions of the WoodwardHoffmann 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 4methylcyclohexanone. 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 
UVVis 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 oneelectron 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 waveparticle duality, the uncertainty principle, complementarity, the EPR paradox and Bell's theorem, Schrdinger'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: NonMathematical 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 nonmathematical but honest learning concept to a timely and important class of molecules, namely, polymers. Two examples are treated by our pictorial method: one is sbonded polyethylene and the other is pconjugated 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 DogPuppy Dog" Analogy for Resonance Todd P. Silverstein In this analogy, puppy dogs are restricted to a specific dog run; they represent sbond electron pairs. Big dogs are allowed to roam freely over several consecutive dog runs; they represent delocalized pbond 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

ElectronMomentum Spectroscopy and the Measurement of Orbitals: Interesting Results for Chemists from the American Journal of Physics Frank Rioux Electronmomentum 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 oneelectron quantum theory can be applied to a twoelectron 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 "payasyougo" 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 C_{4}H_{7}^{+} 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 jj Coupled Atom Mark L. Campbell Rules for determining the groundstate term and J state for atoms described by jj coupling are presented. The rules are straightforward and give the same ground state values of J determined using Hund's rules for LS 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 UVvis spectrum of I2 or other diatomic gases. Long, George; Zielinski, Theresa Julia. J. Chem. Educ. 1998, 75, 1192.
Quantum Chemistry 
Mathematics / Symbolic Mathematics 
UVVis Spectroscopy 
Spectroscopy

Vibronic Spectra of Diatomic Molecules and the BirgeSponer 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 BirgeSponer determination of the Do and De for the excited state of a diatomic molecule from experimental UVvis spectral data. Shalhoub, George M.; Zielinski, Theresa Julia. J. Chem. Educ. 1998, 75, 1192.
Quantum Chemistry 
Mathematics / Symbolic Mathematics 
Spectroscopy 
UVVis Spectroscopy

The FranckCondon 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 (vibrationelectronic 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 FranckCondon factors and vibronic spectra, explain the key factors determining the magnitude of the FranckCondon factors, compute FranckCondon 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 
UVVis Spectroscopy

Introduction to FranckCondon Factors: FranckCondonBackground.mcd Theresa Julia Zielinski and George M. Shalhoub The goal of this document is to provide students with an introduction to FranckCondon Factors and the relationship of these factors to vibronic spectroscopy. The document contains a very brief introduction to FranckCondon 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 
UVVis 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 stepbystep 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 
UVVis 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 SecondOrder Perturbation Theory B. A. Pettitt This article shows how the energies of the Morse oscillator are obtained exactly from a secondorder perturbation expansion in a harmonic oscillator basis. This exercise is recommended for its instructional value in intermediate quantum chemistry, in that the secondorder 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 TwoDimensional 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 twodimensional 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 computerbased laboratory activities which focuses student attention on the quantum mechanical models for translational motion, vibrational motion, and rotational motion. Using Mathematica, students investigated the twodimensional particle in a box, the harmonic oscillator, and the particle on a sphere by graphing the wavefunction y and the probability density y2. Patricia L. Lang and Marcy Hamby Towns . J. Chem. Educ. 1998, 75, 506.
Quantum Chemistry 
Mathematics / Symbolic Mathematics

RayleighSchrödinger Perturbation Theory in Matrix Form Emili Besalú and Ramon CarbóDorca Perturbation Theory formulas for nondegenerated 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 CarbóDorca. 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

ThreeDimensional 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 RayleighRitz 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 RayleighRitz 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, 11'diethyl2,2'cyanine iodide, and 11'diethyl2,2'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.
UVVis Spectroscopy 
Quantum Chemistry

Enriching Quantum Chemistry with Mathcad (Program for Mac OSCompatible 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; semiempirical MO calculation on hydrogen fluoride; a really simple SCF calculation; spectroscopic transitions for an electron in a 1D 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 onedimensional particle in a box model. The compounds studied are: 1,4diphenyl1,3butadiene, 1,6diphenyl1,3,5hexatriene, and 1,8diphenyl1,3,5,7octatetraene. Anderson, Bruce D. . J. Chem. Educ. 1997, 74, 985.
Quantum Chemistry 
UVVis Spectroscopy

Variational Treatment of Attractive Central PowerLaw Potentials B. Cameron Reed Utilizing the normalized hydrogenic groundstate wave function as a trial solution, this paper addresses application of the variational principle to threedimensional 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 computergenerated threedimensional 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 wellworn 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 onedimensional quantum mechanical wave function through a specified timestep. 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 O_{2}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 s1 / micromol photons s1, the quantum requirement (1/QY) and the energetic efficiency (f = chemical energy stored / light energy supplied) of the O2evolving 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 waveparticle 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 TimeIndependent Schrödinger Equation John C. Hansen Schroedinger.m enables the user of Mathematic, to define a potential and determine boundstate energy eigenvalues for a onedimensional 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 SiliconBased 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 DensityOperator Approach Juan Carlos Paniagua and Albert Moyano Three levels of theory for explaining the basic pulsedNMR process are discussed, which use, respectively, classical dynamics, quantum mechanics at the undergraduate chemistry level, and quantum mechanics including the densityoperator formalism. Paniagua, Juan Carlos; Moyano, Albert. J. Chem. Educ. 1996, 73, 310.
Quantum Chemistry 
NMR Spectroscopy 
Molecular Mechanics / Dynamics

Spectroscopic Constants and Energetics of MetalContaining Systems: An Experiment for the Undergraduate ComputationalChemistry 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 atomsuperposition and electrondelocalization molecularorbital (ASEDMO) model that is used by the students in predicting the structural, spectroscopic, and energetic properties of highly ionic metalcontaining 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 threedimensional 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

LadderOperator 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 ladderoperator method. Fitts, Donald D. J. Chem. Educ. 1995, 72, 1066.
Atomic Properties / Structure 
Quantum Chemistry

Stark Effects on RigidRotor 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 spinfree 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 OneDimensional 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 XRays 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 onedimensional particleinabox model. Solomon, Sally; Hur, Chinhyu. J. Chem. Educ. 1995, 72, 730.
Dyes / Pigments 
IR Spectroscopy 
Atomic Properties / Structure 
Quantum Chemistry

ComputerGenerated 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 particleinabox 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 twoquarter 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 FranckHertz Experiment To Illustrate Quantization: Energy States of the Neon Atom by Electron Impact Kash, Michael M.; Shields, George C. The FranckHertz 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 QuantumMechanical 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 threedimensions. 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 2Butanone: 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 PE5000AA (PerkinElmer 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 2D and 3D electron density maps using high performance computing technology Denniston, Michael L. Describes a method for producing computergenerated 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

Vibrationalrotational 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

2D 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 VerguillaBerdecia, Luis A. Using the Galerkin variational method over the more popular RayleighRitz method offers several advantages in the classroom. VerguillaBerdecia, Luis A. J. Chem. Educ. 1993, 70, 928.
Quantum Chemistry 
Mathematics / Symbolic Mathematics

Theories of electronic structure in the Paulicorrelated 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, JeanMarie; Andre, MarieClaude; Clementi, Enrico The Dirac theory of the hydrogen atom and hydrogenics is revisted. Pisani, Lorenzo; Andre, JeanMarie; Andre, MarieClaude; 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 unteachable 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 quantumsized metal sulfide particles in aqueous solution Nedelijkovic, J. M.; Patel, R. C.; Kaufman, P.; JoycePruden, C.; O'Leary, N. A laboratory activity that draws attention to the growing field of "smallparticle" research. Nedelijkovic, J. M.; Patel, R. C.; Kaufman, P.; JoycePruden, 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 isolatedmolecule 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, spinspin 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 waveparticle 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 JahnTeller effect Senn, Peter The JahnTeller 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 bondOnce 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 bondOnce 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 bondOnce 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 Schrdinger 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 particleinabox system: The confinement of matter and the waveparticle dualism Volkamer, Klaus; Lerom, Michael W. Since the particleinabox 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 particleinabox problem Blanck, Harvey F. It is possible to create a hybrid problem having the simplicity of the particleinaonedimensionalbox 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 HellerMcConnell equation Dai, Sheng Description of a simple derivation of the HellerMcConnell 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 carboncarbon 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

Twodimensional 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 gasphase 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

Brightline spectrum analogy Samsa, Richard A. An analogy for brightline 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 groundstate 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 RayleighSchrdinger perturbation theory Sohlberg, Karl; Shreiner, David Using the perturbed harmonic oscillator to introduce RayleighSchrdinger perturbation theory. Sohlberg, Karl; Shreiner, David J. Chem. Educ. 1991, 68, 203.
Quantum Chemistry 
Atomic Properties / Structure

On the interpretation of simple closedshell and splitshell wave functions of atomic twoelectron 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 orbitalsAct 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 2chloroacrylonitrile: A simple AB spin system Hoskins, L. C. Using 2chloroacrylonitrile 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 computerbased 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 hydrogenchlorine 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 twodimensional particle in a box Breneman, G. L. Wave function and probability plots for different states of a particle in a square twodimensional 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; HenriRousseau, Olivier; Boulil, Belkacem This study will allow discussion of the steady and timedependent states describing two degenerate interacting levels in terms of the first moments of the Hamiltonian. Boulil, Khalida; HenriRousseau, 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

Valencebond theory and chemical structure Klein, Douglas J.; Trinajstic, Nenad History of the development of VB theory, solidstate 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 bond1990: 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 quantummechanics 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 Schrdinger equation Morales, Daniel A. In this paper the author discusses the use of the notion of adiabaticity to obtain approximate solutions of Schrdinger 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 "handson" 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.; HenriRousseau, 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.; HenriRousseau, 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 particleinthe box problem Keeports, David It is the purpose of this paper to consider a more general application of the variational method to the particleinthebox 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 onedimensional and twodimensional 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 onedimensional Schrdinger equation Tellinghuisen, Joel 99. Bits and pieces, 39. Current numerical methods for the onedimensional Schrdinger equation utilize algorithms that converge automatically and rapidly on solutions, easily yield partpermillion 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 spreadsheetbased 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 oneparameter wave function for the helium sequence and the virial theorem Li, WaiKee In this note, a oneparameter trial function for the the treatment of the helium atom and heliumlike ions is introduced. Li, WaiKee 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 twoelectron 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, halffull, 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 electronpair 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 shortlived 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 flametest 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

BornOppenheimer and pseudoJahnTeller effects as considered in the framework of the timedependent adiabatic approximation: An intuitive approach Boulil, B.; HenriRousseau, O.; Deumie, M. The purpose of this paper is to show that neglecting the jumping probability in the timedependent adiabatic approximation is equivalent to ignoring the matrix elements that are neglected in the BornOppenheimer adiabatic approximation. Boulil, B.; HenriRousseau, 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; HenriRousseau, Olivier Illustration of the fact that lowering the energy by variational method is not a proof but only a presumption. Blaise, Paul; HenriRousseau, 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 HarteeFockRoothaan calculation for a twoelectron 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 FranckCondon principle Ahmed, Fakhruddin The spectroscopy of diatomic bismuth in solid argon matrices provides a very nice example of the FranckCondon 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 energyloss 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, WaiKee; Blinder, S. M. The quantummechanical problem of a particle in an equilateral triangle. Li, WaiKee; Blinder, S. M. J. Chem. Educ. 1987, 64, 130.
Quantum Chemistry

Twoparameter wave function for the helium sequence Li, WaiKee Even though the mathematics involved in employing the twoparameter functions is relatively simple, it does not yield satisfying results. Li, WaiKee 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 FranckCondon 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 vibrationalrotational 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 ElIssa, H. D. In this article the authors propose to introduce some of the important concepts of quantum chemistry by examining the "particleinabox" model. ElIssa, 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 LopezGonzalez, J. J.; Pinar, M.; FernandezGomez, 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. LopezGonzalez, J. J.; Pinar, M.; FernandezGomez, 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 particleinabox model Olsson, LarsFride While the treatment of the connection between molecular vibrations and band breadth by the particleinabox model is a gross oversimplification it has great pedagogical value. Olsson, LarsFride 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 hydrogenlike 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 MasonRichardson 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: Ligandfield 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 BohrSommerfeld orbits: An attempt to link through their statistical properties Blaise, Paul; HenriRousseau, Oliver The object of this paper is to clarify the link between the orbitals and the orbits. Blaise, Paul; HenriRousseau, 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 gasadsorption 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 manyelectron 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 MullerHerold, 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. MullerHerold, U. J. Chem. Educ. 1985, 62, 379.
Theoretical Chemistry 
Quantum Chemistry

The integral transform approach: The electronrepulsion integral and the helium atom Ornellas, Fernando R. Evaluation of the electronrepulsion 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 RayleighSchrodinger 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, WaiKee 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, WaiKee J. Chem. Educ. 1984, 61, 1034.
Quantum Chemistry

Some further comments about the stability of the hydrogen atom Blaise, Paul; HenriRousseau, 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 electronnucleus 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; HenriRousseau, 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 openchain 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 Xray 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 
Xray Crystallography

CNDO/2INDO calculations on a minicomputer 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 CH3X. 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 TeixeiraDias, 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. TeixeiraDias, Jose J. C. J. Chem. Educ. 1983, 60, 963.
Quantum Chemistry 
Atomic Properties / Structure 
Chemometrics

The electronrepulsion integral and the independentparticle model for helium Lee, SooY. Methods to evaluate the electronrepulsion integral. Lee, SooY. 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 spinspin coupled multiplets Homer, John; SultanMohammadi, Mansour A simple, general method for predicting the relative intensities of first order, NMR spinspin coupled multiplets. Homer, John; SultanMohammadi, 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 StateoftheArt 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

Energytransfer processes of excited states of coordination compounds Scandola, Franco; Balzani, Vincenzo This paper deals with the chemical pathways of decay of photoproduced excited states. From the StateoftheArt 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 RussellSaunders 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 4,6,8trimethylazulene: an organic laboratory experiment Garst, Michael E.; Hochlowski, Jill; Douglass, III, James G.; Sasse, Scott A procedure for a twostep synthesis of 4,6,8trimethylazulene. 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, antisound 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 onedimensional 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 timedependant 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 onedimensional Schrdinger 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

Twobody and threebody atomic recombination reactions Alvarino, Jose M.; Martinez, E. In this paper the authors point out how in some circumstances the twobody 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 wellbehaved 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 physicalorganic 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, PerOlov; Calais, JeanLouis; 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 impurityrelated 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 aheadrather than one step behindtheir 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 onedimension Harriss, Donald K.; Rioux, Frank In this paper, the authors describe a calculation on a onedimensional 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 rotationalvibration 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 halffilled 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 threedimensional functions in two dimensions. David, Carl W. J. Chem. Educ. 1981, 58, 377.
Quantum Chemistry 
MO Theory

Structureresonance theory for pericyclic transition states Herndon, William C. The purpose of this article is to show that structureresonance 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 (19001958): 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 SUNYGeneseo, students preparing to go to graduate school in chemistry are advised to take a onesemester 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; HenriRousseau, 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; HenriRousseau, 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 onedimensional model of the He atom Harriss, Donald K.; Rioux, Frank A numerical selfconsistent field calculation on a onedimensional model for the helium atom. Harriss, Donald K.; Rioux, Frank J. Chem. Educ. 1980, 57, 491.
Atomic Properties / Structure 
Quantum Chemistry

Was BoseEinstein 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 onedimensional champagne bottle Miller, Gerald Ray Introducing a halfsine wave bottom to the usual onedimensional particleinthebox 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, nonclassical 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 rotationvibration infrared spectra of a number of gaseous diatomic molecules were recorded, from which the fundamental vibrational wavenumber, the force constant, the rotationvibration 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 HenriRousseau, 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. HenriRousseau, 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 = 27) Baird, N. Colin In this simplified version of the MullikenWalsh theory attention is centered on the valenceshell 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

Hydrogenlike atomic orbitals an undergraduate exercise Baughman, Russell G. Textbooks and instructors often inadvertently use a plot of angular distribution in illustrating Hydrogenlike 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 quantummechanical 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 twoelectron atom using a variationalperturbation 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, SCFMO, 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

Xray 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 coreelectron 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 computergenerated dotdensity diagrams Moore, John W.; Davies, William G. Because of their visual impact, dotdensity 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 SCFLCAOMO method Snow, R. L.; Bills, J. L. Selfconsistent fieldlinear combination of atomicmolecular 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 onedimensional 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 
UVVis Spectroscopy 
Atomic Properties / Structure

A nonflame 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, ChaoYang; Orchin, Milton The article demonstrates the close connection between the lgo's of a complex and its normal vibrational modes. Hsu, ChaoYang; 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 BohrSommerfeld 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 juniorsenior 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 electronnuclear "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 HartreeFock 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 firstorder electron spin resonance spectra Ling, A. Campbell A computer program has been written in Fortran IVG to simulate firstorder 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 lecturehall 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 wellknown 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, ChaoYang; Orchin, Milton Presents procedures for generating equivalent hybrid orbitals. Hsu, ChaoYang; 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 HarteenFock 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 WaveMechanical 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 "Ydelocalization." Can acyclic compounds have "aromatic" stability? Gund, Peter It appears that the Yshaped 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 piacceptor 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 3D 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 WoodwardHoffmann 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 dorbital 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 dorbital 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 laboratoryproblem 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 
UVVis 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 selfconsistent field wave functions Goldberg, Stephen Z. Presents possible correlations between Pauling radii and selfconsistent 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 wavemechanical harmonic oscillator Schutte, C. J. H. Examines the onedimension double linear harmonic oscillator in a semiquantitative 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 manyelectron 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 hydrogenlike orbitals, selfconsistent 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 quantummechanical operators Hall, Peter G. This article outlines a simple introduction to quantummechanical 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 ncenter bonds Carpenter, Gene B. The quantum mechanical basis of the ncenter 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 empiricallybased 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

