摘要
本文用相对论等效势从头算(PS-HONDO)方法计算了ⅣA族甲基化合物Me_4M(M=C,Si,Ge,Sn,Pb)的Koopmans电离能,并研究了它们的电子结构。计算电离能与实验值基本相符。并根据其电子结构讨论和解释了Me_4M的光电子能谱特征。
The electronic structures and Koopmans ionization energies of Me_4M (Me=CH_3, M= C,Si,Ge,Sn,Pb) were calcuhlted using PS-HONDO method. Koopmans ionization energies calculated arc in agreement with the experimentally observed values and Penning ionization electron spectra reported. The characteristics of Photoelectron spectra were discussed with orbital levels and orbital components of Me_4M. A theoretial explaination was given for the particularities of spectra terms 2α_1 of Me_4Si and Me_4Sn.
