Quantum Chemistry Student Edition

John Lowe

• Publisher: Academic Press
• Year: 2012
• Print ISBN: 9780124575523
• eBook ISBN: 9780323144438
• Topic: Ciencias físicas
• Subtopic: Química

Quantum Chemistry: Student Edition emphasizes the ground state molecular orbital theory of molecules. This book contains 14 chapters that also cover some aspects of quantum mechanics theory. The opening chapters deal with some simple, but important, particle systems, allowing the introduction of many basic concepts and definitions of classical physics. The subsequent chapters consider the simple harmonic oscillator, the hydrogenlike ion, and many-electron atoms. Considerable chapters are devoted to the development of methods for performing linear variational calculations. These methods require solving a determinantal equation for its roots, and then solving a set of simultaneous homogeneous equations for coefficients. The closing chapters explore the concept and application of group theory and the qualitative molecular orbital theory. This book is of great value to organic, inorganic, and physical chemists, as well as to undergraduate or graduate chemistry students.

Table of contents

• Front Cover
• Quantum Chemistry: Student Edition
• Copyright Page
• Table of Contents
• Dadication
• 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 Hückel 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. Details1 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