 Molecular Modelling for Beginners
ISBN: 978-0-470-84309-3
Hardcover
428 pages
September 2003
US $220.00
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List of Symbols.
1. Introduction.
2. Electric Charges and Their Properties.
3. The Forces Between Molecules.
4. Balls on Springs.
5. Molecular Mechanics.
6. The Molecular Potential Energy Surface.
7. A Molecular Mechanics Calculation.
8. Quick Guide to Statistical Thermodynamics.
9. Molecular Dynamics.
10. Monte Carlo.
11. Introduction to Quantum Modelling.
12. Quantum Gases.
13. One-Electron Atoms.
14. The Orbital Model.
15. Simple Molecules.
16. The HF–LCAO Model.
17. HF–LCAO Examples.
18. Semi-empirical Models.
19. Electron Correlation.
20. Density Functional Theory and the Kohn–Sham LCAO Equations.
21. Miscellany.
Appendix: A Mathematical Aide-Mémoire.
References.
Index.
