多重散射X_α方法中原子球重迭量选取的研究  

Multiple Scattering Method Study on Overlapping of Atomic Sphere

作　　者：刘卫[1] 刘志杰[2] 李俊清[1] 辛厚文[1] 

机构地区：[1]中国科技大学近代化学系 [2]天津师范大学物理系

出　　处：《Chinese Journal of Chemical Physics》1990年第2期94-99,共6页化学物理学报（英文）

摘　　要：本文通过C_6H_6,CH_4,GeH_4,Fe_6和Fe_6N等体系的多重散射X_α的计算,研究了重迭球模型中原子球重迭量选取的判据及重迭量选取大小对X_α计算结果的影响,并给出了几种典型体系中的原子球重迭量的最佳取值范围。Multiple scattering X_α calculations with different overlapping sphere radii are carried out for C_6H_6, CH_4, GeH_4, Fe_6 and Fe_6N. The effects of overlapping of atomic spheres on X_α calculations and criterions of choosing overlapping sphere radii have been discussid. In this work some useful results as well as the optimized radii of atomic sphere of above moleculues and clusters are concluded and reported.

关 键 词：化学键 原子球 重迭量 

分 类 号：O621.13[理学—有机化学]