Molecular Modelling. Priciples and Applications, изд. 2 (Leach R. Andrew)

Molecular Modelling. Priciples and Applications, изд. 2

Автор(ы):Leach R. Andrew
Год изд.:2001
Описание: Molecular modelling used to be restricted to a small number of scientists who had access to the necessary computer hardware and software. Its practitioners wrote their own programs, managed their own computer systems and mended them when they broke down. Today's computer workstations are much more powerful than the mainframe computers of even a few years ago and can be purchased relatively cheaply. It is no longer necessary for the modeller to write computer programs as software can be obtained from commercial software companies and academic laboratories. Molecular modelling can now be performed in any laboratory or classroom. This book is intended to provide an introduction to some of the techniques used in molecular modelling and computational chemistry, and to illustrate how these techniques can be used to study physical, chemical and biological phenomena.
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1 Useful Concepts in Molecular Modelling [1]
  1.1 Introduction [1]
  1.2 Coordinate Systems [2]
  1.3 Potential Energy Surfaces [4]
  1.4 Molecular Graphics [5]
  1.5 Surfaces [6]
  1.6 Computer Hardware and Software [8]
  1.7 Units of Length and Energy [9]
  1.8 The Molecular Modelling Literature [9]
  1.9 The Internet [9]
  1.10 Mathematical Concepts [10]
    Further Reading [24]
    References [24]
2 An Introduction to Computational Quantum Mechanics [26]
  2.1 Introduction [26]
  2.2 One-electron Atoms [30]
  2.3 Polyelectronic Atoms and Molecules [34]
  2.4 Molecular Orbital Calculations [41]
  2.5 The Hartree-Fock Equations [51]
  2.6 Basis Sets [65]
  2.7 Calculating Molecular Properties Using ab initio Quantum Mechanics [74]
  2.8 Approximate Molecular Orbital Theories [86]
  2.9 Semi-empirical Methods [86]
  2.10 Huckel Theory [99]
  2.11 Performance of Semi-empirical Methods [102]
Appendix 2.1 Some Common Acronyms Used in Computational Quantum Chemistry [104]
Further Reading [105]
References [105]
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