Contents

pp.：  1 – 7

Preface to the Second Edition

pp.：  7 – 17

Preface to the First Edition

pp.：  17 – 19

1 Electric Charges and their Properties

pp.：  19 – 23

2 The Forces between Molecules

pp.：  23 – 43

3 Balls on Springs

pp.：  43 – 59

4 Molecular Mechanics

pp.：  59 – 71

5 The Molecular Potential Energy Surface

pp.：  71 – 87

6 Molecular Mechanics Examples

pp.：  87 – 103

7 Sharing Out the Energy

pp.：  103 – 117

8 Introduction to Statistical Thermodynamics

pp.：  117 – 135

9 Monte Carlo Simulations

pp.：  135 – 145

10 Molecular Dynamics

pp.：  145 – 157

11 Introduction to Quantum Modelling

pp.：  157 – 173

12 Quantum Gases

pp.：  173 – 191

13 One-Electron Atoms

pp.：  191 – 213

14 The Orbital Model

pp.：  213 – 237

15 Simple Molecules

pp.：  237 – 259

16 The HF-LCAO Model

pp.：  259 – 275

17 HF-LCAO Examples

pp.：  275 – 297

18 Semiempirical Models

pp.：  297 – 329

19 Electron Correlation

pp.：  329 – 349

20 Density Functional Theory and the Kohn–Sham LCAO Equations

pp.：  349 – 359

21 Accurate Thermodynamic Properties; the Gn Models

pp.：  359 – 371

22 Transition States

pp.：  371 – 377

23 Dealing with the Solvent

pp.：  377 – 385

24 Hybrid Models; the QM/MM Approach

pp.：  385 – 395

Appendix A A Mathematical Aide-Mémoire

pp.：  395 – 401

Appendix B Glossary

pp.：  401 – 421

Appendix C List of Symbols

pp.：  421 – 423

Index

pp.：  423 – 427

LastPages

pp.：  427 – 433