Quantum Mechanics in Chemistry

Written for beginning graduate students and advanced undergraduates, this unique text combines both introductory and modern quantum chemistry in a single volume. Unlike similar texts, which concentrate on quantum physics and provide only brief examples of chemical applications, Quantum Mechanics in Chemistry focuses on the topics a chemist needs to know. It provides an introduction to the fundamentals of quantum mechanics as they apply to chemistry, then moves on to the more modern aspects of the field, which are very important in industry and are not emphasized in any other text. It also includes introductions to molecular spectroscopy, chemical dynamics, and computational chemistry as applied to electronic structures. The authors' websites offer text-related computer programs and a large number of exercises, problems, and solutions to further enhance the flexibility and utility value of the text for students, instructors, and professionals in the field. The publisher's website is linked to the authors' websites: see Appendix H for WWW addresses.

The Basic Tools of Quantum Mechanics
Quantum Mechanics describes matter in terms of wavefunctions and energy levels
Physical measurements are described in terms of operators acting on wavefunctions
Operators, Wavefunctions, and the Schrodinger Equation
Examples of Solving the Schrodinger Equation
The Physical Relevance of Wavefunctions, Operators, and Eigenvalues
Approximation methods can be used when exact solutions to the Schrodinger equation can not be found
The Variational Method
Perturbation Theory
Example Applications of Variational and Perturbation Methods
The Application of the Schrodinger equation to the motions of electrons and nuclei in a molecule lead to the chemists' picture of electronic energy surfaces on which vibration and rotation occurs and among which transitions take place
The Born-Oppenheimer Separation of Electronic and Nuclear Motions
Rotation and Vibration of Diatomic Molecules
Rotation of Polyatomic Molecules
Summary
Summary
Exercises and Problems and Solutions
Simple Molecular Orbital Theory
Valence atomic orbitals on neighboring atoms combine to form bonding, non-bonding, and antibonding molecular orbitals
Atomic Orbitals
Molecular Orbitals
Molecular orbitals possess specific topology, symmetry, and energy-level patterns
Orbital Interaction Topology
Orbital Symmetry
Along "reaction paths", orbitals can be connected one-to-one according to their symmetries and energies
This is the origin of the Woodward-Hoffman rules
Reduction in Symmetry Along Reaction Paths
Orbital Correlation Diagrams - Origins of the Woodward-Hoffman Rules
The most elementary molecular orbital models contain symmetry, nodal pattern, and approximate energy information
The LCAO-MO Expansion and the Orbital-Level Schrodinger Equation
Determining the Effective Potential V
Exercises and Problems and Solutions
Electronic Configurations, Term Symbols, and States
Electrons are placed into orbital to form configurations, each of which can be labeled by its symmetry
The configurations may "interact" strongly if they have similar energies
The mean-field model, which forms the basis of chemists' pictures of electronic structure of molecules, is not very accurate
Orbitals Do Not Provide the Complete Picture
Their Occupancy by the N-Electrons Must Be Specified
Even N-Electron Configurations Are Not Mother Nature's True Energy States
Mean-Field Model
Configuration Interaction (CI) Describes the Correct Electronic States
Electronic wavefunctions must be constructed to have permutational antisymmetry because the N-electrons are indistinguishable Fermions
Electronic Configurations
Antisymmetric Wavefunctions
Electronic wavefunctions must also possess proper symmetry
These include angular momoentum and point group symmetries
Angular Momentum Symmetry and Strategies for Angular Momentum Coupling
Atomic Term Symbols and Wavefunctions
Linear Molecule Term Symbols and Wavefunctions
Non-linear Molecule Term Symbols and Wavefunctions
Summary
One must be able to evaluate the matrix elements among properly symmetry adapted N-electron configuration functions for any operator, the electronic Hamiltonian in particular
The Slater-Condon rules provide this capability
CSF's Are Used to Express the Full
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Quantum Mechanics in Chemistry

Summary

Table of Contents

Supplemental Materials