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化学学报
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化学学报 ›› 1995, Vol. 53 ›› Issue (3): 223-226. 上一篇    下一篇

研究论文

卤代甲烷的赝势从头算研究Ⅱ.二卤代甲烷的化学键和电离势

耿志远;王永成;韦统师   

  1. 西北师范学院化学系
  • 发布日期:1995-03-15

Pseudopotential ab initio study on halogenated methanes Ⅱ.the bonding and the ionization potential of CH~2X~2(X=F.Cl.Br.I)

GENG ZHIYUAN;WANG YONGCHENG;WEI TONGSHI   

  • Published:1995-03-15

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本文应用相对论赝势ab initio方法对CH~2X~2(X=F.Cl.Br.I) 系列分子电子结构的变化规律进行了系统地研究,并根据Koopmans定理重新指定了光电子能谱.

关键词: 二氯甲烷, 化学键, 电子结构, 从头计算法, 光电子谱法, 电离势, 二氟甲烷, 二溴甲烷, 二卤代甲烷, 相对论赝势

The electronic structures and the ionization potential of CH2X2 (X = F, Cl, Br, iodo) were calculated using relativistic effective core potentials (ECPs) ab initio method. The characteristics of bonding were discussed and the photoelectron spectra of CH2X2 were reassigned

Key words: DICHLOROMETHANE, CHEMICAL BONDS, ELECTRONIC STRUCTURE, AB INITIO CALCULATION, PHOTOELECTRON SPECTROSCOPY, IONIZATION POTENTIAL, DIFLUOROMETHANE, DIBROMOMETHANE (= METHYLENE BROMIDE), DIIODOMETHANE (=METHYLENE IODIDE)

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