Kohn-Sham Density Functional Theory: Predicting and Understanding Chemistry

Kohn-Sham Density Functional Theory: Predicting and Understanding Chemistry F. Matthias Bickelhaupt, F. Matthias Bickelhaupt Fachbereich Chemie, Philipps-Universität Marburg, Hans-Meerwein-Straβe, D-35032 Marburg, GermanySearch for more papers by this authorEvert Jan Baerends, Evert Jan Baerends Scheikundig Laboratorium der Vrije Universiteit, De Boelelaan 1083, NL-1081 HV Amsterdam, The NetherlandsSearch for more papers by this author F. Matthias Bickelhaupt, F. Matthias Bickelhaupt Fachbereich Chemie, Philipps-Universität Marburg, Hans-Meerwein-Straβe, D-35032 Marburg, GermanySearch for more papers by this authorEvert Jan Baerends, Evert Jan Baerends Scheikundig Laboratorium der Vrije Universiteit, De Boelelaan 1083, NL-1081 HV Amsterdam, The NetherlandsSearch for more papers by this author Book Editor(s):Kenny B. Lipkowitz, Kenny B. LipkowitzSearch for more papers by this authorDonald B. Boyd, Donald B. BoydSearch for more papers by this author First published: 01 January 2000 https://doi.org/10.1002/9780470125922.ch1Citations: 683Book Series:Reviews in Computational Chemistry AboutPDFPDF ToolsRequest permissionExport citationAdd to favoritesTrack citation ShareShare 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 Citing Literature References T. Ziegler, Can. J. Chem., 73, 743 (1995). and references therein. Density Functional Theory as a Practical Tool in Studies of Organometallic Energetics and Kinetics. Beating the Heavy Metal Blues with DFT. T. Ziegler, Chem. Rev., 91, 651 (1991). and references therein. 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