高等学校化学学报

高等学校化学学报 ›› 1991, Vol. 12 ›› Issue (8): 1083.

• 论文 • 上一篇    下一篇

链烃、环状烃和多面体烃的定域分子轨道研究

杨捷1, 田安民1, 鄢国森1, 李前树2   

  1. 1. 四川大学化学系, 成都, 610064;
    2. 吉林大学理论化学研究所
  • 收稿日期:1989-12-31 出版日期:1991-08-24 发布日期:1991-08-24
  • 通讯作者: 杨捷
  • 基金资助:

    国家自然科学基金

The Localization Study of Some Chain Hydrocarbons、Cyclic Hydrocarbons and Polyhedral

Yang Jie1, Tian An-min1, Yan Guo-sen1, Li Qian-shu2   

  1. 1. Department of Chemistry, Sichuan University, Chengdu, 610064;
    2. Institute of Theoretical Chemistry, Jilin University, Changchun
  • Received:1989-12-31 Online:1991-08-24 Published:1991-08-24

PDF (PC)

摘要： 采用GAUSSAN80程序对一系列直链烷烃、环状烃和多面体烷烃进行STO-3G基组下的曲initio计算,在所得非定域分子轨道自洽场结果的基础上,利用Boys方法进行定域化,进而研究了这些分子的定域分子轨道的键弯曲性质、轨道能量和集居数与几何结构之间的关系,用上述结果对一些典型分子的稳定性进行了讨论。

关键词: 定域分子轨道, 弯键, 烃的性质

Abstract: Localized molecular orbitals(MOs) are derived by Boys method for a series of chain hydrocarbons, cyclic hydrocarbons and polyhedral alkanes (the ab initio calculation was carried out by using GAUSSIAN 80 program with STO-3Gbasis set). The relationship between the molewlar geometries and the bending bond properties. energies and populations of localized MOs was discussed, and the stabilities of some molecules were discussed as well.

Key words: Localized molecular orbital, Bending bond, Properties of hydrocarbons

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