关键词: 氮化合物, 铋化合物, 电离能, 磷化合物, 锑化合物, 砷化合物, 甘肃省自然科学基金, 电子轨道, 甲基化合物, 相对论赝势从头算

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.

Key words: NITROGEN COMPOUNDS, BISMUTH COMPOUNDS, IONIZATION ENERGY, PHOSPHORUS COMPOUNDS, ANTIMONY COMPOUNDS, ARSENIC COMPOUNDS, ELECTRONIC ORBIT