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 Hueckel/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 Schroedinger 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

Este título pertence ao(s) assunto(s) indicados(s). Para ver outros títulos clique no assunto desejado.

• Química analítica
• Química quântica e teórica