ⅤA族元素甲基化合物的赝势从头算研究

An ab initio Effective Core Potentials(ECPs) Calculation on Group V A Trimethyl Compounds

使用相对论赝势从头算方法研究了XMe_3(X=N,P,As,Sb,Bi)系列分子的Koopmans电离能,孤对电子轨道特征及电子结构,并将某些分子轨道能与相应X的原子轨道能进行了线性关联.

The Koopmans ionization potentials of XMe3 (X = N, P, As, Sb and Bi) have been calculated by using the relativistic effective core potentials ab initio method. The calculated band width,the relative intensity of bands and the relative position of shoulder peaks of the separated spectra are in agreement with those of the photoelectron spectra. The characteristics of the lone pair orbitals were discussed with orbital levels and orbital components. It is found that there is a good linear relation between some MO levels of XMes and AO levels of the central atom X by linear regression analysis.