Kohn‐Sham Density Functional Theory: Predicting and Understanding Chemistry

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Authors

F. Matthias Bickelhaupt · Philipps University of Marburg

Evert Jan Baerends · Institute of Theoretical Physics

Abstract

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

Topics & Keywords

Organometallic Complex Synthesis and Catalysis Crystallography and molecular interactions Inorganic Chemistry and Materials

Publication Details

Published in: Reviews in computational chemistry

DOI: 10.1002/9780470125922.ch1

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Kohn‐Sham Density Functional Theory: Predicting and Understanding Chemistry

Authors

Abstract

Topics & Keywords

Publication Details