Quantum Chemistry

Lowe's new edition assumes little mathematical or physical sophistication and emphasizes an understanding of the techniques and results of quantum chemistry. It can serve as a primary text in quantum chemistry courses, and enables students and researchers to comprehend the current literature. This third edition has been thoroughly updated and includes numerous new exercises to facilitate self-study and solutions to selected exercises.

• Assumes little initial mathematical or physical sophistication, developing insights and abilities in the context of actual problems
• 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 methods 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 molecular structure, Walsh rules, Woodward-Hoffmann rules, frontier orbitals, and organic reactions
• Develops MO theory of periodic systems, with applications to organic polymers.

Upper-level undergraduate and first-year graduate chemistry students taking quantum chemistry, physical chemists, and organic and inorganic chemists

Dedication

THE MOLECULAR CHALLENGE

Preface to the Third Edition

Preface to the Second Edition

Preface to the First Edition

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, Angular Momentum, and the Rigid Rotor

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

Chapter 15: 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

Index