高等学校化学学报 ›› 2001, Vol. 22 ›› Issue (11): 1896-1897.

• 研究快报 • 上一篇    下一篇

价键理论中的组态相互作用

宋凌春, 吴玮, 曹泽星, 张乾二   

  1. 厦门大学化学系物理化学研究所, 固体表面物理化学国家重点实验室, 厦门 361005
  • 收稿日期:2001-06-15 出版日期:2001-11-24 发布日期:2001-11-24
  • 通讯作者: 吴玮(1962年出生),男,博士,研究员,从事量子化学研究.E-mail:weiwu@xmu.edu.cn E-mail:weiwu@xmu.edu.cn
  • 基金资助:

    国家自然科学基金(批准号:20073033;29892166;29803006)资助

Configuration Interaction in Valence Bond Theory

SONG Ling-Chun, WU Wei, CAO Ze-Xing, ZHANG Qian-Er   

  1. Department of Chemistry, Institute of Physical Chemistry, State Key Laboratory for Physical Chemistry of Solid Surfaces, Xiamen University, Xiamen 361005, China
  • Received:2001-06-15 Online:2001-11-24 Published:2001-11-24

关键词: 从头算, 价键理论, 组态相互作用

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

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