When One Configuration Is Not Enough

David R. McMillin
Department of Chemistry, Purdue University, West Lafayatte, IN 47907-2084
J. Chem. Educ., 2008, 85 (6), p 859
DOI: 10.1021/ed085p859
Publication Date (Web): June 1, 2008

Abstract

For most molecules molecular orbital theory predicts a ground-state electronic configuration that is useful for rationalizing relative bond lengths, magnetic properties, and so forth. However, when electron correlation is a dominant consideration, the ground-state configuration may provide a poor representation of the system. In such cases, invoking configuration interaction provides a means of improving the wave function. The aims of this brief tutorial are to explore the basis of the effect and to cite some results that validate the theory.

Keywords (Audience):

Upper-Division Undergraduate

Keywords (Domain):

Inorganic Chemistry

Keywords (Feature):

Advanced Chemistry Classroom and Laboratory

Keywords (Subject):

Coordination Compounds
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History

  • Received: August 03, 2009

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