高等学校化学学报

高等学校化学学报 ›› 1989, Vol. 10 ›› Issue (8): 826.

• 研究论文 • 上一篇    下一篇

虚轨道定域化

田安民, 袁高清, 唐作华, 鄢国森   

  1. 四川大学化学系
  • 收稿日期:1988-01-07 出版日期:1989-08-24 发布日期:1989-08-24
  • 通讯作者: 田安民
  • 基金资助:

    国家自然科学基金

Localization of Virtual Orbitals

Tian Anmin, Yuan Gaoqing, Tang Zuohua, Yan Guosen   

  1. Department of Chemistry, Sichuan University, Chengdu
  • Received:1988-01-07 Online:1989-08-24 Published:1989-08-24

PDF (PC)

被引次数

2

摘要： 通过引入虚轨道定域化函数,扩展了集居数的定域化方法.在从头算STO-3G水平上用扩展后的方法计算无机小分子、烷烃、卤代烷、醇、胺及共轭烃等.结果表明,定域占据轨道与定域虚轨道的系数和能级分布具有相似的规律.

关键词: 定域化, 虚轨道定域化, 键断裂

Abstract: The Magnesco - Perico' s method of virtual MOspace is performed.Aseries of molecules (including small inorganic molecules, Alkanes, Alcohols, Amines and conjugated hydrocarbons etc.) are calculated at the level in STO-3Gof ab initio.The results show that the similar regularity of distributions of coefficient and energy levels is presented for the localized occupied and the virtual or-bitals.The Localized virtual orbitals and the corresponding Fock matrix elements are transferable.Futhermore the discussion of chemical bond breaking in the free-radical reaction by use of the difference between energies of localized occupied and vertual orbitals is presented.

Key words: Localization, Localization of virtual orbitals, Bond breaking

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