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  Home > JCE Print > Journal of Chemical Education > Issues > 2008  > June  >
Research: Science and Education
Advanced Chemistry Classroom and Laboratory
When One Configuration Is Not Enough
David R. McMillin
Department of Chemistry, Purdue University, West Lafayatte, IN 47907-2084
Cover
June 2008
Vol. 85 No. 6
p. 859
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.
Supplement
Appendix: details of a mixed configuration
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Citation
McMillin, David R. J. Chem. Educ. 2008, 85, 859.
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Keywords
Coordination Compounds; Group Theory / Symmetry; Inorganic Chemistry; MO Theory; Physical Chemistry; Quantum Chemistry; Spectroscopy; Upper-Division Undergraduate
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History
Created:
Last Updated:
5/5/2008
5/7/2008
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