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ERIC Number: EJ827402
Record Type: Journal
Publication Date: 2008-Jun
Pages: 4
Abstractor: As Provided
Reference Count: 12
ISSN: ISSN-0021-9584
When One Configuration Is Not Enough
McMillin, David R.
Journal of Chemical Education, v85 n6 p859-862 Jun 2008
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. (Contains 2 figures.)
Division of Chemical Education of the American Chemical Society. Subscription Department, P.O. Box 1267, Bellmawr, NJ 08099-1267. Tel: 800-691-9846; Tel: 856-931-5825; Fax: 856-931-4115; e-mail:; Web site:
Publication Type: Journal Articles; Reports - Descriptive
Education Level: N/A
Audience: N/A
Language: English
Sponsor: N/A
Authoring Institution: N/A