多面体分子轨道的程序设计

Abstract

基于多面体分子轨道的群论方法和等性杂化轨道的构造法， 应用 C 语言编制了多面体分子轨道微机程序， 该程序可方便地计算出多面体分子轨道的轨道性格、群轨道和杂化轨道等。

Based on methods of both the group theory and the construction of identical hybrid orbital, the PC-program of molecular orbital of polyhedron was compiled using C language.The orbital characters, group orbitals and hybrid orbitals of polyhydron molecules can be easily computed using this program.