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Journal Articles: 46 results
Orbital Exponent Optimization in Elementary VB Calculations of the Chemical Bond in the Ground State of Simple Molecular Systems  Valerio Magnasco
Orbital exponent optimization in the elementary ab-initio VB calculation of the ground states of H2+, H2, He2+, and He2 gives a fair description of the exchange-overlap component of the interatomic interaction that is important in the bond region.
Magnasco, Valerio. J. Chem. Educ. 2008, 85, 1686.
Atomic Properties / Structure |
Computational Chemistry |
Covalent Bonding |
Molecular Properties / Structure |
Quantum Chemistry |
Theoretical Chemistry |
Valence Bond Theory
Effects of Exchange Energy and Spin-Orbit Coupling on Bond Energies  Derek W. Smith
It is shown that the ground states of atoms having pn configurations are stabilized by exchange energy (n = 2, 3, or 4) and/or spin┬Łorbit coupling (n = 1, 2, 4, or 5).
Smith, Derek W. J. Chem. Educ. 2004, 81, 886.
Atomic Properties / Structure |
Main-Group Elements |
Molecular Properties / Structure |
Periodicity / Periodic Table |
Descriptive Chemistry |
Ionic Bonding |
Covalent Bonding |
Metallic Bonding
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
Solving Quantum Number Problems: An Examination of Novice Performance in Terms of Conceptual Base Requirements  Dilek Ardac
Study to understand gaps and conceptual inconsistencies that may block successful performance when solving quantum number problems and improve problem-solving performance by giving students an opportunity to reflect on their thought processes as they solve problems.
Ardac, Dilek. J. Chem. Educ. 2002, 79, 510.
Quantum Chemistry |
Learning Theories
Electron Densities, Atomic Charges, and Ionic, Covalent and Polar Bonds  Ronald J. Gillespie
The terms ionic and covalent character are vague, qualitative, and ill-defined. In contrast, the analysis of the electron density by the AIM theory leads to clearly defined quantitative properties such as the charges on the atoms and the electron density at the bond critical point that provide a sound basis for discussing bonding and geometry.
Gillespie, Ronald J. J. Chem. Educ. 2001, 78, 1688.
Computational Chemistry |
Molecular Properties / Structure |
Theoretical Chemistry |
Ionic Bonding |
Covalent Bonding
Structure and Bonding (by Jack Barrett)  Michael Laing
Tutorial chemistry text.
Laing, Michael. J. Chem. Educ. 2001, 78, 1600.
Molecular Properties / Structure |
MO Theory |
Atomic Properties / Structure |
Group Theory / Symmetry |
Covalent Bonding |
VSEPR Theory
Have Orbitals Really Been Observed? (re J. Chem. Educ. 2000, 77, 1492-1494)  John C. H. Spence, M. O'Keefe, and J. M. Zuo
Clarification of work described in a previous article.
Spence, John C. H.; O'Keefe, M.; Zuo, J. M. J. Chem. Educ. 2001, 78, 877.
Computational Chemistry |
MO Theory |
Quantum Chemistry |
Theoretical Chemistry
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
Should Gaseous BF3 and SiF4 Be Described as Ionic Compounds?  Arne Haaland, Trygve Helgaker, Kenneth Ruud, and D. J. Shorokhov
Analysis suggesting that representing BF3 and SiF3 as ionic compounds may be misleading.
Haaland, Arne; Helgaker, Trygve; Ruud, Kenneth; Shorokhov, D. J. J. Chem. Educ. 2000, 77, 1076.
Molecular Properties / Structure |
Covalent Bonding |
Ionic Bonding
Educational Applications of Infrared and Raman Spectroscopy: A Comparison of Experiment and Theory  Brian L. McClain, Sara M. Clark, Ryan L. Gabriel, and Dor Ben-Amotz
This study compares experimental infrared (IR) and Raman spectra of selected molecules to calculated spectra using semiempirical and ab initio methods. These illustrate the complimentary nature of IR and Raman spectroscopies as well as the limitation and successes of computational methods in predicting molecular vibrational frequencies and intensities.
McClain, Brian L.; Clark, Sara M.; Gabriel, Ryan L.; Ben-Amotz, Dor. J. Chem. Educ. 2000, 77, 654.
Computational Chemistry |
IR Spectroscopy |
Quantum Chemistry |
Raman Spectroscopy
Organizing Organic Reactions: The Importance of Antibonding Orbitals  David E. Lewis
It is proposed that unoccupied molecular orbitals arbitrate much organic reactivity, and that they provide the basis for a reactivity-based system for organizing organic reactions. Such a system is proposed for organizing organic reactions according to principles of reactivity, and the system is discussed with examples of the frontier orbitals involved.
Lewis, David E. J. Chem. Educ. 1999, 76, 1718.
Covalent Bonding |
Mechanisms of Reactions |
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
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
A Simple Qualitative Molecular-Orbital/Valence-Bond Description of the Bonding in Main Group "Hypervalent" Molecules  Owen J. Curnow
A multicenter valence-bond/molecular-orbital bonding scheme for main group "hypervalent" molecules is proposed which extends the 3-center-4-electron (3c-4e) bonding model of Rundle and Pimentel to include 4c-6e, 5c-8e, and 6c-10e bonds. This model allows the determination of bond orders and a rationalisation of bond distances.
Curnow, Owen J. J. Chem. Educ. 1998, 75, 910.
Covalent Bonding |
MO Theory |
Theoretical Chemistry |
Main-Group Elements |
Molecular Properties / Structure
The Basics of Covalent Bonding  Jeffrey R. Reimers, George B. Bacskay, and Sture Nordholm
Through a study of the hydrogen atom, hydrogen molecule ion, and hydrogen molecule, The Basics of Covalent Bonding explores the basic principles of atomic structure and covalent chemical bonding. The range and diversity of the problems addressed and the extensive set of help-pages make the program a suitable pedagogical aid at both introductory and advanced levels of undergraduate study.
Reimers, Jeffrey R.; Bacskay, George G.; Nordholm, Sture. J. Chem. Educ. 1997, 74, 1503.
Covalent Bonding
The Mechanism of Covalent Bonding  George B. Bacskay, Jeffrey R. Reimers, and Sture Nordholm
In this paper we reexamine the mechanism of covalent bonding, specifically with a view to its teaching, that starts with quantum theory and the interpretation of its predictions, such as electronic delocalization and the concomitant lowering of the electronic energy as bonding occurs. Indeed, delocalization is shown to be the central mechanism of covalent bond formation. These ideas are discussed in detail in the context of the simplest molecules: H2+ and H2.
Bacskay, George G.; Reimers, Jeffrey R.; Nordholm, Sture. J. Chem. Educ. 1997, 74, 1494.
Theoretical Chemistry |
Covalent Bonding
Teaching Chemistry with Electron Density Models  Gwendolyn P. Shusterman and Alan J. Shusterman
This article describes a powerful new method for teaching students about electronic structure and its relevance to chemical phenomena. This method, developed and used for several years in general chemistry and organic chemistry courses, relies on computer-generated three-dimensional models of electron density distributions.
Shusterman, Gwendolyn P.; Shusterman, Alan J. J. Chem. Educ. 1997, 74, 771.
Learning Theories |
Computational Chemistry |
Molecular Modeling |
Quantum Chemistry |
Atomic Properties / Structure |
Covalent Bonding |
Ionic Bonding |
Noncovalent Interactions
Examining the Shapes of Atomic Orbitals Using Mathcad  Ramachandran, B.
180. Bits and pieces, 55. Describes how three-dimensional contour plots of spherical harmonics may be generated using MathCad.
Ramachandran, B. J. Chem. Educ. 1995, 72, 1082.
Atomic Properties / Structure |
Quantum Chemistry |
Mathematics / Symbolic Mathematics
Moseley's Work on X-Rays and Atomic Number  C. W. Haigh
Explanation of the relationship between Moseley's work in determining atomic numbers, the spectrum of the hydrogen atom, the Bohr theory, and Slater's rules for screening constants.
Haigh, C. W. J. Chem. Educ. 1995, 72, 1012.
Enrichment / Review Materials |
Periodicity / Periodic Table |
Atomic Properties / Structure |
Quantum Chemistry
Multimedia Chemistry Lectures  Whitnell, Robert M.; Fernandes, Eric A.; Almassizadeh, Farshad; Love, John J. C.; Dugan, Brookie M.; Sawrey, Barbara A.; Wilson, Kent R.
Development of a full set of multimedia lectures for the second quarter of a two-quarter physical chemistry sequence.
Whitnell, Robert M.; Fernandes, Eric A.; Almassizadeh, Farshad; Love, John J. C.; Dugan, Brookie M.; Sawrey, Barbara A.; Wilson, Kent R. J. Chem. Educ. 1994, 71, 721.
Quantum Chemistry |
Spectroscopy |
Statistical Mechanics
Models of 2-Butanone: Using Graphics To Illustrate Complementary Approaches to Molecular Structure and Reactivity  Hanks, T. W.
157. Ways in which a graphics workstation can be used to illustrate various concepts of molecular structure.
Hanks, T. W. J. Chem. Educ. 1994, 71, 62.
Aldehydes / Ketones |
Molecular Properties / Structure |
Molecular Modeling |
Molecular Mechanics / Dynamics |
Stereochemistry |
Quantum Chemistry |
MO Theory
The generation of 2-D and 3-D electron density maps using high performance computing technology   Denniston, Michael L.
Describes a method for producing computer-generated images that show the buildup of electron density at any position within a molecular structure.
Denniston, Michael L. J. Chem. Educ. 1993, 70, A76.
MO Theory |
Quantum Chemistry
The nature of the chemical bond-Once more (2).  Scott, J. M. W.
The mathematical description of chemical phenomena via quantum mechanics is no less obscure than its purely verbal counterpart, for at some point, the abstract mathematics must be translated into terms familiar to chemists or remain at a level of abstraction that is virtually useless to the chemist working at the bench.
Scott, J. M. W. J. Chem. Educ. 1992, 69, 600.
Quantum Chemistry
The nature of the chemical bond-Once more (1).  Edmiston, Clyde.
The original article is a classic case of incorrect conclusions drawn from largely correct facts.
Edmiston, Clyde. J. Chem. Educ. 1992, 69, 600.
Quantum Chemistry |
MO Theory
The two-dimensional particle in a box  Breneman, G. L.
Wave function and probability plots for different states of a particle in a square two-dimensional box.
Breneman, G. L. J. Chem. Educ. 1990, 67, 866.
Quantum Chemistry
The nature of the chemical bond--1990: There are no such things as orbitals!  Ogilivie, J. F.
The author discusses the fundamental principles of quantum mechanics, the laws and theories, and the relationship of quantum-mechanics to atomic and molecular structure, as well as their relevance to chemical education.
Ogilivie, J. F. J. Chem. Educ. 1990, 67, 280.
Quantum Chemistry |
Atomic Properties / Structure |
Molecular Properties / Structure
The significance of the bond angle in sulfur dioxide  Purser, Gordon H.
Discussion of the bonding in and structure of SO2.
Purser, Gordon H. J. Chem. Educ. 1989, 66, 710.
Molecular Properties / Structure |
Covalent Bonding
Electron spectroscopic methods in teaching  Allan, Michael
Presents several spectra in a format suitable for teaching applications with the intention of promoting the use of electron energy-loss spectroscopy in teaching the electronic structure of atoms and molecules at an elementary level.
Allan, Michael J. Chem. Educ. 1987, 64, 418.
Spectroscopy |
Quantum Chemistry |
Photochemistry |
Atomic Properties / Structure |
Molecular Properties / Structure |
MO Theory
No rabbit ears on water. The structure of the water molecule: What should we tell the students?  Laing, Michael
Analysis of the bonding found in water and how it results in the observed geometry of the water molecule.
Laing, Michael J. Chem. Educ. 1987, 64, 124.
Molecular Properties / Structure |
MO Theory |
Covalent Bonding
The Pauling 3-electron bond: A recommendation for the use of the Linnett structure  Harcourt, Richard D.
Recommends the Linnett structure IV for future use when a valence-bond structure for a Pauling 3-electron bond is required.
Harcourt, Richard D. J. Chem. Educ. 1985, 62, 99.
Covalent Bonding
Models to depict hybridization of atomic orbitals  Stubblefield, C. T.
Six models of hybridization: linear, trigonal, tetrahedral, planar, trigonal bipyrimidal, and octahedral.
Stubblefield, C. T. J. Chem. Educ. 1984, 61, 158.
Atomic Properties / Structure |
Molecular Modeling |
Covalent Bonding |
Coordination Compounds
Electrons, bonding, orbitals, and light: A unified approach to the teaching of structure and bonding in organic chemistry courses  Lenox, Ronald S.
A suggested list of topics and methods for teaching introductory organic students bonding concepts.
Lenox, Ronald S. J. Chem. Educ. 1979, 56, 298.
Atomic Properties / Structure |
Lewis Structures |
Spectroscopy |
Covalent Bonding
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
Molecular geometry: Bonded versus nonbonded interactions  Bartell, L. S.
Proposes simplified computational models to facilitate a comparison between the relative roles of bonded and nonbonded interactions in directed valence.
Bartell, L. S. J. Chem. Educ. 1968, 45, 754.
Molecular Properties / Structure |
VSEPR Theory |
Molecular Modeling |
Covalent Bonding |
Noncovalent Interactions |
Valence Bond Theory |
MO Theory
Hard and soft acids and bases, HSAB, part II: Underlying theories  Pearson, Ralph G.
Explores possible explanations for and presents applications of the principles of hard and soft acids and bases.
Pearson, Ralph G. J. Chem. Educ. 1968, 45, 643.
Acids / Bases |
Lewis Acids / Bases |
Aqueous Solution Chemistry |
Solutions / Solvents |
Ionic Bonding |
Covalent Bonding
The electron repulsion theory of the chemical bond. I. New models of atomic structure  Luder, W. F.
Describes the electron repulsion theory of electron configuration and applies it to representative elements.
Luder, W. F. J. Chem. Educ. 1967, 44, 206.
Atomic Properties / Structure |
Covalent Bonding |
Metals
A unified theory of bonding for cyclopropanes  Bernett, William A.
Examines various models for bonding in cyclopropanes.
Bernett, William A. J. Chem. Educ. 1967, 44, 17.
Covalent Bonding |
Molecular Properties / Structure |
Alkanes / Cycloalkanes |
MO Theory |
Molecular Modeling
V - Atomic orbitals  Berry, R. Stephen
Examines atomic orders of magnitude and the Bohr atom, matter waves, one- and many-electron systems, and the correlation problem.
Berry, R. Stephen J. Chem. Educ. 1966, 43, 283.
Atomic Properties / Structure |
Quantum Chemistry
Atomic orbitals: Limitations and variations  Cohen, Irwin; Bustard, Thomas
The three most widely used methods of arriving at a set of atomic orbitals afford respective hydrogen-like orbitals, self-consistent field orbitals, and various analytical approximations such as the Slater or Morse orbitals, all of which may differ greatly in shape and size from each other.
Cohen, Irwin; Bustard, Thomas J. Chem. Educ. 1966, 43, 187.
Atomic Properties / Structure |
Quantum Chemistry
Models for the double bond  Walters, Edward A.
Examines several models for the double bond, including the Baeyer model and bent-bond method.
Walters, Edward A. J. Chem. Educ. 1966, 43, 134.
Covalent Bonding
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
Pi-bonding in tetrahedral molecules  Urch, D. S.
Examines the nature of bonding, especially pi-bonding, in groups exhibiting E, T2, and T1 symmetry.
Urch, D. S. J. Chem. Educ. 1964, 41, 502.
Group Theory / Symmetry |
Covalent Bonding
The use of n-center bonds  Carpenter, Gene B.
The quantum mechanical basis of the n-center bond is summarized, some of its qualitative features are deduced, and a variety of illustrative applications are presented.
Carpenter, Gene B. J. Chem. Educ. 1963, 40, 385.
Covalent Bonding |
Quantum Chemistry
Distribution of atomic s character in molecules and its chemical implications  Bent, Henry A.
Explains the shape of simple molecules using the distribution of atomic s character.
Bent, Henry A. J. Chem. Educ. 1960, 37, 616.
Atomic Properties / Structure |
Molecular Properties / Structure |
Covalent Bonding
Some recent developments in the theory of bonding in complex compounds of the transition metals  Sutton, Leslie E.
Examines the ligand field and the molecular orbital theories of complexes, particularly involving transition metals.
Sutton, Leslie E. J. Chem. Educ. 1960, 37, 498.
Noncovalent Interactions |
Transition Elements |
Metals |
Crystal Field / Ligand Field Theory |
Coordination Compounds |
MO Theory |
Covalent Bonding
Dynamic projector display for atomic orbitals and the covalent bond  Thompson, H. Bradford
An overhead projector is used to display the combination of simple atomic orbitals to form hybrid and molecular orbitals.
Thompson, H. Bradford J. Chem. Educ. 1960, 37, 118.
Atomic Properties / Structure |
Covalent Bonding