确定硼烷和杂硼烷价成键轨道对称性的拓扑方法

A Topological Method on Determining the Symmetry of Valence Bonding Orbitals for Boranes and Heteroboranes

本文通过对硼烷的分子轨道的定域化分析,建立了由硼烷或杂硼烷的骨架多面体的几何性质,确定其价成键轨道对称性的拓扑方法。从以多面体骨架的三角面和缺顶点周围的边为基约化出的不可约表示中,按建议的能量与节面数的对应规则,选定出分子的价成键轨道所属的不可约表示。

Through the analisis for the results of Localized molceular orbitals of polyhedral boranes, on the basis of determining the relationship between the energy and the number of nodal planes for molecular orbitals, we suggest a topological method on determining the symmetry of valence bonding orbitals by means of the geomitry properties of skeleton polyhedron for boranes and heteroboranes.