简介:CONTENTS
PREFACE xvii
ACKNOWLEDGMENTS xxi
SYMBOLS USED IN THIS BOOK xxiii
1. Introduction 1
1.1 Models, Approximations, and Reality 1
1.2 How Computational Chemistry Is Used 3
Bibliography 4
Part I. BASIC TOPICS 简介:CONTENTS
PREFACE xvii
ACKNOWLEDGMENTS xxi
SYMBOLS USED IN THIS BOOK xxiii
1. Introduction 1
1.1 Models, Approximations, and Reality 1
1.2 How Computational Chemistry Is Used 3
Bibliography 4
Part I. BASIC TOPICS 5
2. Fundamental Principles 7
2.1 Energy 7
2.2 Electrostatics 8
2.3 Atomic Units 9
2.4 Thermodynamics 9
2.5 Quantum Mechanics 10
2.6 Statistical Mechanics 12
Bibliography 16
3. Ab initio Methods 19
3.1 Hartree±Fock Approximation 19
3.2 Correlation 21
3.3 Mùller±Plesset Perturbation Theory 22
3.4 Con®guration Interaction 23
3.5 Multi-con®gurational Self-consistent Field 24
3.6 Multi-reference Con®guration Interaction 25
3.7 Coupled Cluster 25
3.8 Quantum Monte Carlo Methods 26
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