分子的能级模式指标

以代数学中的惯性定理为基础, 用分割技术使邻接矩阵约化, 借助图形表述,一般地求出分子的成键、非键。反键轨道数序列, 预测其态分子的电子数和价态、而无需获得能级和分子轨道的详细数字结果, 示范处理了一些非交替烃, 多而体原子簇和C~60异构体。

A pictorial evaluation of bonding and antibonding molecular orbitals

Level Pattern Indexes (LPI) of mols. are defined as a sequence of nos. of bonding, nonbonding and antibonding MOs, which are of importance for predicting the stabilities and valence states of the mols. In this paper, a graphical approach is proposed for the evaluation of LPI. It is based on the Syvester law of inertia of linear algebra and the partition technique to reduce the adjacency matrixes into smaller blocks, substantially facilitating the treatment without working out the sequence of energy levels. Applications are focused on nonalternants, polyhedral cages and isomers of C60 with tabulation of LPI which presents some insights into the relationship between mol. behaviors and topol. structures.