在 LCAO-MO 法中,分子轨道是原子轨道的线性组合。为了得到正确的线性组合,以求得分子轨道和相应的能级,必须考虑分子的点群对称性,运用群论作为解决问题的工具。近年来,将图论用于分子轨道理论,也已成为解决这一问题的有效方法。但这些数学方法,对于大多数实验工作者来说,尚不够熟悉。因此, In the LCAO-MO method, molecular orbits are linear combinations of atomic orbits. In order to get the correct linear combination to get the molecular orbitals and the corresponding energy levels, we must consider the point-group symmetry of the molecules and use group theory as a tool to solve the problem. In recent years, the application of graph theory to molecular orbital theory has also become an effective way to solve this problem. However, these mathematical methods are not yet familiar to most laboratory workers. therefore,