角重迭模型计算及化简

Angular Overlap Model Calculation and Its Simplification

本文论述用角重迭方法计算配合物群重迭积分的一般形式,推导出在分子点群与旋转点群的群重迭积分之间存在简单关系,从而属于分子点群的群重迭积分可用属于旋转点群的群重迭积分表示,即群重迭积分可采用复函数形式计算.对角重迭模型计算的方法作了必要的简化。

The formulation is developed by which the values of Group Overlap Integrals(GOIs) between orbitals of the central atom and ligands'orbitals in a coordination compound can be carried out. GOIs whose orbitals are transformed under molecular point groups are rewritten as those only under rotational point groups on condition that there exists a simple relation between the two types of GOIS. The calculations using Angular Overlap Model on GOIs are simplified.