When One Configuration Is Not Enough.

• Autores: David R. McMillin
• Localización: Journal of chemical education, ISSN 0021-9584, Vol. 85, Nº 6, 2008, págs. 859-862
• Idioma: inglés
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• Resumen

  • 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.