CH_3Br和CH_3I分子价轨道电子动量分布的理论计算

Theoretical electron momentum distributions for valence orbitals of CH_3Br and CH_3I

基于Hartree-Fock和密度泛函理论,用几种不同水平的基组对CH3Br和CH3I分子价轨道电子动量分布进行了计算,并与Minchinton等人的实验和理论进行了比较.得到的计算结果有很大的改善,与Minchinton等人的实验符合较好.对CH3Br分子,计算结果的改善主要是使用了有极化、弥散函数的大基组.对于CH3I分子,则主要是来自考虑了相对论效应的LANL2DZ基组.

Electron momentum distributions for valence orbitals of CH3 Br and CH31 have been calculated by Hartree-Fock theory and density functional theory using different level basis sets, and compared with the experimental and theoretical results of Minchinton et al. The results show a greater improvement than the calculations of Minchinton et al in reproducing the experimental data, which is mainly due to using large basis sets with diffused and polarized function for CH3Br, and using LANL2DZ basis set considering relativistic effect for CH3I.