标题:
富勒烯C10n的化学拓扑指数计算Calculation of Topological Index for Fullerene C10n
作者:
韩念念, 高炜
关键字:
化学图论, 富勒烯, 第二类ABC指数, 第二类GA指数, 修改的Szeged指数Chemical Graph Theory, Fullerene, The Second ABC Index, The Second GA Index, Modified Szeged Index
期刊名称:
《Advances in Applied Mathematics》, Vol.5 No.1, 2016-02-29
摘要:
在计算化学中，分子结构用图模型来表示称为分子图。其中每个顶点代表一个原子，每条边代表原子之间的化学键。研究发现，定义在分子图上的拓扑指数能反映化合物或者药物的化学性质。本文利用化学结构分析和边划分的方法得到富勒烯C10n的第二类ABC指数，第二类GA指数，以及修改的Szeged指数。
In computational chemistry, the molecular structures are modelled as graphs which are called the molecular graphs. In these graphs, each vertex represents an atom and each edge denotes covalent bound between atoms. It is shown that the topological indices defined on the molecular graphs can reflect the chemical characteristics of chemical compounds and drugs. In this paper, we present the second ABC index, the second GA index and modified Szeged index of fullerenes C10nby means of chemical structure analysis and edge dividing techniques.