Acta Chimica Sinica ›› 1994, Vol. 52 ›› Issue (5): 417-420.     Next Articles

Original Articles

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)
  • 出版日期:1994-05-15 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)
  • Online:1994-05-15 Published:1994-05-15

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

CLC Number: