Quantum Chemistry

John Lowe

• Publisher: Academic Press
• Year: 2012
• Print ISBN: 9780124575509
• eBook ISBN: 9780323141161
• Topic: Physical Sciences
• Subtopic: Chemistry
• Index: Chemistry

Quantum Chemistry covers the basic principles, methods, and results of quantum chemistry, providing insights on electron behavior. This book is organized into 14 chapters that focus on ground state molecular orbital theory. After briefly dealing with some of the concepts of classical physics, the book goes on describing some simple but important particle systems. It then examines several systems with discontinuous potential energies, such as the simple harmonic oscillator and the hydrogen-like ion system. A chapter presents a set of postulates and theorems that form the formal foundation of quantum mechanics. Considerable chapters are devoted to various quantum chemical methods, as well as their basic features and application to molecular orbital evaluation. These methods include Huckel molecular orbital, variation, linear variation, extended Huckel, and SCF-LCAO-MO. The concluding chapters deal with the development of theories for molecular orbital, including time-independent Rayleigh-Schrodinger perturbation, group, and qualitative molecular orbital theories. Supplemental texts of the more complicated derivations or proofs and problems encountered in quantum chemistry are also provided. This book is an introductory text intended for organic, inorganic, and physical chemists, as well as for graduate and undergraduate students.

Table of contents

• Front Cover
• Quantum Chemistry
• Copyright Page
• Table of Contents
• Dedication
• THE MOLECULAR CHALLENGE
• PREFACE
• Chapter 1. Classical Waves and the Time-Independent Schrödinger Wave Equation
• Chapter 2. Quantum Mechanics of Some Simple Systems
• Chapter 3. The One-Dimensional Harmonic Oscillator
• Chapter 4. The Hydrogenlike Ion
• Chapter 5. Many-Electron Atoms
• Chapter 6. Postulates and Theorems of Quantum Mechanics
• Chapter 7. The Variation Method
• Chapter 8. The Simple Huckel Method and Applications
• Chapter 9. Matrix Formulation of the Linear Variation Method
• Chapter 10. The Extended Hückel Method
• Chapter 11. The SCF-LCAO-MO Method and Extensions
• Chapter 12. Time-Independent Rayleigh-Schrödinger Perturbation Theory
• Chapter 13. Group Theory
• Chapter 14. Qualitative Molecular Orbital Theory
• Appendix I: Useful Integrals
• Appendix 2: Determinants
• Appendix 3: Evaluation of the Coulomb Repulsion Integral over Is AOs
• Appendix 4: Some Characteristics of Solutions of the Linear Variation Procedure
• 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: Details of the Solution of the Matrix Equation HC=SCE
• Appendix 10: Computer Program Listings
• Appendix 11: Bra-Ket Notation
• Appendix 12: Values of Some Useful Constants and Conversion Factors
• Appendix 13: Group Theoretical Charts and Tables
• Appendix 14: Hints for Solving Selected Problems
• Appendix 15: Answers to Selected Problems
• INDEX