Configuration Interaction in Valence Bond Theory

Abstract

Abstract: Configuration interaction tenichque is applied to the valence bond theory. Virtual VBorbitals are built, which are localized and orthogonal to their corresponding occupied orbitals and the excited VBstructures are defined, which come from their corresponding fundamental VBstructures. The testing calculations of H₂, LiH, HFshow that the VBresults using CImethod match those of the molecular orbital based on the coupled cluster CCSDmethod, and the CItechnique may become a useful tool in VBmethod.

Key words: Ab initio, Valence bond theory, Configuration interaction

CLC Number:

O641.1

TrendMD:

SONG Ling-Chun, WU Wei, CAO Ze-Xing, ZHANG Qian-Er . Configuration Interaction in Valence Bond Theory[J]. Chem. J. Chinese Universities, 2001, 22(11): 1896.

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Configuration Interaction in Valence Bond Theory

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