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

Pseudopotential ab initio Study on Halogenated Methanes Ⅱ. The Bonding and the lonization Potential of CH_2X_2(X = F, Cl, Br, I)

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.

The electronic structures and the ionization potential of CH2X2(X = F, Cl, Br, I) 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.