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Electronic Structure of Main-Group Compounds

  1. Gernot Frenking,
  2. Matthias Lein

Published Online: 15 DEC 2011

DOI: 10.1002/9781119951438.eibc0067

Encyclopedia of Inorganic and Bioinorganic Chemistry

Encyclopedia of Inorganic and Bioinorganic Chemistry

How to Cite

Frenking, G. and Lein, M. 2011. Electronic Structure of Main-Group Compounds . Encyclopedia of Inorganic and Bioinorganic Chemistry. .

Author Information

  1. Philipps-Universität Marburg, Marburg, Germany

Publication History

  1. Published Online: 15 DEC 2011

Abstract

Quantum chemical research has made significant progress in the understanding of the electronic structure and the nature of the interatomic interactions yielding chemical bonds in molecules. Ad hoc models of chemical bonding have been complemented or replaced by more sophisticated approaches for analyzing the bonding situation in molecules. The new methods build a well-defined bridge between the heuristic bonding models using pictorial approaches and the physical mechanism of a chemical bond. Bonding models can be examined with quantum chemical methods, which show that chemical intuition and physics do not exclude each other. The paper describes important methods using charge and energy partitioning approaches, which are helpful and widely used in modern theoretical inorganic chemistry for understanding the electronic structure and bonding situation of main-group compounds. The application of the methods to representative main-group compounds is described and the results are critically discussed.

Keywords:

  • chemical bonding;
  • bonding models;
  • charge decomposition analysis;
  • energy decomposition analysis;
  • molecular electronic structure