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.
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.
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Autorenporträt
A. Hinchliffe, Reader in Chemistry, UMIST (University of Manchester Institute of Science and Technology), Manchester, United Kingdom
Inhaltsangabe
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
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
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