Kohn-Sham Density Functional Theory: Predicting and Understanding Chemistry

  1. Kenny B. Lipkowitz and
  2. Donald B. Boyd
  1. F. Matthias Bickelhaupt1,† and
  2. Evert Jan Baerends2

Published Online: 5 JAN 2007

DOI: 10.1002/9780470125922.ch1

Reviews in Computational Chemistry, Volume 15

Reviews in Computational Chemistry, Volume 15

How to Cite

Bickelhaupt, F. M. and Baerends, E. J. (2000) Kohn-Sham Density Functional Theory: Predicting and Understanding Chemistry, in Reviews in Computational Chemistry, Volume 15 (eds K. B. Lipkowitz and D. B. Boyd), John Wiley & Sons, Inc., Hoboken, NJ, USA. doi: 10.1002/9780470125922.ch1

Author Information

  1. 1

    Fachbereich Chemie, Philipps-Universität Marburg, Hans-Meerwein-Straβe, D-35032 Marburg, Germany

  2. 2

    Scheikundig Laboratorium der Vrije Universiteit, De Boelelaan 1083, NL-1081 HV Amsterdam, The Netherlands

  1. Afdeling Theoretische Chemie, Scheikundig Laboratorium der Vrije Universiteit, De Boelelaan 1083, NL-1081 HV Amsterdam, The Netherlands

Publication History

  1. Published Online: 5 JAN 2007
  2. Published Print: 1 JAN 2000

ISBN Information

Print ISBN: 9780471361688

Online ISBN: 9780470125922

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Keywords:

  • Kohn-Sham density functional theory;
  • molecular orbital model;
  • molecular orbital theoretical analysis;
  • electrostatic interaction;
  • steric repulsion

Summary

This chapter contains sections titled:

  • Introduction

  • The Kohn-Sham Molecular Orbital Model

  • MO-Theoretical Analysis of Chemical Bonding: Beyond a Qualitative MO Theory

  • The Electron Pair Bond and Pauli Repulsion

  • The Three-Electron Bond and One-Electron Bonding

  • The Role of Steric Repulsion in Bonding Models

  • Strongly Polar Electron Pair Bonding

  • Conclusions and Outlook