Abstract：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, te 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 XMe3 and AO levels of the central atom X by linear regression analysis.
王永成,耿志远,韦统师. ⅤA族元素甲基化合物的赝势从头算研究[J]. 化学学报, 1997, 55(1): 25-29.
WANG YONGCHENG;GENG ZHIYUAN;WEI TONGSHI. An ab initio effective core potentials (ECPs) calculation on group ⅤA trimethyl compounds. Acta Chimica Sinica, 1997, 55(1): 25-29.