Literaturnachweis - Detailanzeige
Autor/in | McMillin, David R. |
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Titel | When One Configuration Is Not Enough |
Quelle | In: Journal of Chemical Education, 85 (2008) 6, S.859-862 (4 Seiten)Infoseite zur Zeitschrift
PDF als Volltext |
Sprache | englisch |
Dokumenttyp | gedruckt; online; Zeitschriftenaufsatz |
ISSN | 0021-9584 |
Schlagwörter | Chemistry; Correlation; Science Instruction; Models; Theories; Prediction; Scientific Concepts |
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. (Contains 2 figures.) (As Provided). |
Anmerkungen | 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: jchemed@egpp.com; Web site: http://www.jce.divched.org |
Erfasst von | ERIC (Education Resources Information Center), Washington, DC |
Update | 2017/4/10 |