Quantum Theory for Chemical Applications

Preface Notation Used in This Book Motivation: Why it is Important to Know What Quantum Theory is About Part I: Basic Theoretical Concepts Chapter 1: Vectors and Functions and Operators Chapter 2: Classical Mechanics According to Newton, Langrange, and Hamilton Chapter 3: The Quantum Recipe Chapter 4: Atomic Units Chapter 5: A First Example: The "Particle in a Box" and Quantized Translational Motion Part II: Atomic, Molecular, and Crystal Orbitals Chapter 6: Hydrogen-Like Wave Functions: A First Sketch Chapter 7: Many Electron Systems and the Pauli Principle Chapter 8: Self-Consistent Field (SCF) Orbital Methods Chapter 9: From Atomic Orbitals to Molecular Orbitals and Chemical Bonds Chapter 10: Orbital-Based Descriptions of Electron Configurations, Ionization, Excitation, and Bonding Chapter 11: Recap: Molecular Orbitals and Common Misconceptions Chapter 12: Approximate Molecular Orbital Theory: The Hückel/Tight-Binding Model Chapter 13: Band Structure Theory for Extended Systems Part III: Basic Concepts of Quantum Theory Continued Chapter 14: Quantized Vibrational Motion Chapter 15: Quantized Rotational Motion in a Plane Chapter 16: Angular Momentum and Rational Motion in Three Dimensions Chapter 17: Hydrogen-Like Atoms Chapter 18: Particle in a Cylinder, in a Sphere, and on a Helix Chapter 19: Electron Spin and General Angular Momenta Part IV: Advanced Topics Chapter 20: Post-Hartree-Fock Methods and Electron Correlation: A Very Brief Overview Chapter 21: The One-Electron Quantum Hamiltonian in the Presence of Electromagnetic Fields Chapter 22: Static Perturbation Theory and Derivative Properties Chapter 23: Dynamic Fields and Response Properties Chapter 24: From Schrödinger to Einstein: Relativistic Effects Part V: Appendix A. Complex Numbers B. Linear Algebra Essentials C. Some Useful Relationships Involving Functions, Vector Fields, and the Operator V D. One- and Two-Center Integrals Over 1s Slater-Type Functions E: Point Group Symmetry F. Ensembles of Electrons and Quantum Statistics G. Gaussian and CGS Units H. Solutions for Selected Exercises Further Reading Index