Molecular Modelling for Beginners
(Sprache: Englisch)
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...
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Klappentext zu „Molecular Modelling for Beginners “
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.
Inhaltsverzeichnis zu „Molecular Modelling for Beginners “
From the contents: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 - 21 Miscellany - Appendix: A Mathematical Aide-Mémoire - References - Index
Bibliographische Angaben
- Autor: Alan Hinchliffe
- 2003, XVIII, 410 Seiten, mit Abbildungen, Maße: 24,5 cm, Kartoniert (TB), Englisch
- Verlag: Wiley & Sons
- ISBN-10: 0470843101
- ISBN-13: 9780470843109
Sprache:
Englisch
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