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化学学报
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化学学报 ›› 1994, Vol. 52 ›› Issue (5): 417-420.    下一篇

研究论文

卤代甲烷的赝势从头算研究I. CH~3X(X=F, Cl, Br, I)的化学键 和电离势

耿志远;王永成;韦统师   

  1. 西北师范学院化学系.兰州(730070)
  • 发布日期:1994-05-15

Pseudopotential ab initio study on methyl halides

Geng Zhiyuan;Wang Yongcheng;Wei Tongshi   

  1. NW Normal Univ, Dept Chem.Lanzhou(730070)
  • Published:1994-05-15

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我们使用相对论赝势从头计算方法系统地研究了CH~3X(X=F,Cl,Br,I)系列分子的电子结构及其变化规律,并根据Koopmans定理指定了光电子能谱。

关键词: 电离势, 化学键, 从头算, 赝势, 卤代烷, 电子结构, 相对论赝势

The relativistic effective core potential ab initio was used on CH~3X(X=F, Cl, Br, I). It is found that the σ -bonding increases and π-bonding decreases by degrees between the C and X from CH~3F to CH~3I. The photoelectron spectra of CH~3X were assigned.

Key words: IONIZATION POTENTIAL, CHEMICAL BONDS, PSEUDO POTENTIAL, ELECTRONIC STRUCTURE

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