Molecular modeling is a rapidly evolving field of chemistry and materials science which examines molecular phenomenon such as bond breaking, electron spin, and zero-point energy. These are intrinsically quantum mechanical and therefore have to be treated by the laws of quantum mechanics. A great deal of useful molecular modeling can be done using classical mechanics and it is these models that Molecular Modeling for Beginners is concerned with.
Rezensionen / Stimmen
"...fun to read and is a very nice reference...a recommended read..." (Molecular Crystals and Liquid Crystals, Volume 442, 2005)
Auflage
Sprache
Verlagsort
Verlagsgruppe
Zielgruppe
Illustrationen
Maße
Höhe: 25.3 cm
Breite: 17.5 cm
Dicke: 25 mm
Gewicht
ISBN-13
978-0-470-84309-3 (9780470843093)
Schweitzer Klassifikation
Preface.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-Memoire.References.Index.
