螺烯化合物邻接矩阵特征根与电离能的关系

Relationship between the ionization energy and eigenvalue of adjacent matrix for helicene

考虑分子图顶点的性质,用分子拓扑学方法构建螺烯化合物新的邻接矩阵.研究发现新的邻接矩阵特征根与螺烯化合物的电离能有良好的相关性:Ipi(eV)=4.514+2.952OMOi,R=0.9897,s=0.154,n=129.用该方法计算共轭多环芳烃分子轨道能级,简便、无需占用大量机时.图1,表4,参11.

In this paper,a kind of new adjacent matrix was constructed taking the relative energy of vetex as diagonal elements,for the helicene molecule.The research result shows that there is a good correlation between the eigenvalue of the matrix and the ionization potential for the helicene compounds:Ip i(eV)=4.514+(2.952)OMO i,R=0.989 7,s=(0.154,)n=129.The calculation method reported in this paper is convenient and consumes few of computing time.1fig.,4tAbs.,11refs.