Quantum Chemistry – John P. Lowe, Kirk A. Peterson – 3rd Edition

Description

’s new edition assumes little mathematical or physical sophistication and emphasizes an understanding of the techniques and results of chemistry. It can serve as a primary text in chemistry courses, and enables and researchers to comprehend the current literature. This third edition has been thoroughly updated and includes numerous new exercises to facilitate self-study and to selected exercises.* Assumes little initial mathematical or physical sophistication, developing insights and abilities in the context of actual
* Provides thorough treatment of the simple systems basic to this subject
* Emphasizes UNDERSTANDING of the techniques and results of modern quantum chemistry
* Treats MO theory from simple Huckel through ab intio in current use
* Develops perturbation theory through the topics of orbital interaction as well as spectroscopic selection rules
* Presents group theory in a context of MO applications
* Includes qualitative MO theory of structure, Walsh rules, Woodward-Hoffmann rules, frontier orbitals, and organic reactions develops MO theory of periodic systems, with applications to organic polymers.

Table of Contents

Classical Waves and the Time-Independent Schrödinger Wave Equation
Quantum Mechanics of Some Simple Systems
The One-Dimensional Harmonic Oscillator
The Hydrogen-like Ion, Angular Momentum, and the Rigid Rotor
Many-Electron Atoms
Postulates and Theorems of Quantum Mechanics
The Variation Method
The Simple Hückel Method and Applications
Matrix Formulation of the Linear Variation Method
The Extended Hückel Method
The SCF-LCAO-MO Method and Extensions
Time-Independent Rayleigh-Schrödinger Perturbation Theory
Group Theory
Qualitative Molecular Orbital Theory
Molecular Orbital Theory of Periodic Systems

Appendix 1: Useful Integrals
Appendix 2: Determinants
Appendix 3: Evaluation of the Coulomb Repulsion Integral over 1s AOs
Appendix 4: Angular Momentum Rules
Appendix 5: The Pairing Theorem
Appendix 6: Hückel Molecular Orbital Energies, Coefficients, Electron Densities, and Bond Orders for Some Simple Molecules
Appendix 7: Derivation of the Hartree-Fock Equation
Appendix 8: The Virial Theorem for Atoms and Diatomic Molecules
Appendix 9: Bra-Ket Notation
Appendix 10: Values of Some Useful Constants and Conversion Factors
Appendix 11: Group Theoretical Charts and Tables
Appendix 12: Hints for Solving Selected Problems
Appendix 13: Answers to Problems
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