高等学校化学学报 ›› 1993, Vol. 14 ›› Issue (12): 1737.

• 研究简报 • 上一篇    下一篇

定域分子轨道中的σ-π分离

梁国明, 顾健德, 田安民   

  1. 四川大学化学系, 成都 610064
  • 收稿日期:1992-12-29 修回日期:1993-07-17 出版日期:1993-12-24 发布日期:1993-12-24
  • 通讯作者: 田安民.
  • 作者简介:梁国明, 男, 38岁, 博士.
  • 基金资助:

    国家自然科学基金;高等学校博士点专项科研基金

Separation of σ-π Bonds in Localized Molecular Orbitals

LIANG Guo-Ming, GU Jian-De, TIAN An-Min   

  1. Department of Chemistry, Sichuan University, Chengdu, 610064
  • Received:1992-12-29 Revised:1993-07-17 Online:1993-12-24 Published:1993-12-24

关键词: &sigma, -&pi, 分离, 多重键, 定域分子轨道

Abstract: Aprocedure for separating σ and π bonds in the localized molecular orbitals was presented.Combined with ab initio and Boys localization method, the procedure was applied to the investigation of 19 compounds containing multiple bonds.The results of separation of σ and π bonds show that the procedure presented here is a successful and useful one.

Key words: Separation of σ-π, Multiple bonds, LMO

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