具有重复单元的共轭分子的量子化学計算及其应用

高等学校化学学报 ›› 1982, Vol. 3 ›› Issue (S1): 125.

具有重复单元的共轭分子的量子化学計算及其应用

唐敖庆, 李前树

吉林大学理论化学研究所

收稿日期:1982-07-10 出版日期:1982-12-31 发布日期:1982-12-31

QUANTUM CHEMISTRY CALCULATIONS OF CONJUGATED MOLEGULES CONTAINING REPEATED UNITST AND THEIR APPLICATIONS

Tang Au-chin, Li Qian-shu

Institute of Theoretical Chemistry, Jilin University, Changchun

Received:1982-07-10 Online:1982-12-31 Published:1982-12-31

摘要/Abstract

摘要：

本文对含有任意端基的具有重复单元的共轭分子作如下假定:(1)相邻单元之间有作用,非相邻单元之间无作用;(2)相邻单元之间只通过联结它们的键相作用;(3)对单元内部相互作用不加以任何限制。然后分别用图论方法和差分方程方法对它们的量子化学计算进行一般性的讨论,得到了该类共轭分子特征多项式的一般表示式,并给出了用差分方程叠代求解能级和AO系数的一般方法。最后作为上述方法的一个应用,可以直接推导出同系线性规律。

Abstract:

In this paper, we assume that the interaction of two neighboring units is only through their connected bond, but we do not put any limitation on the form of interaction within each unit itself. Then we discuss quantum chemistry calculations for conjugated molecules containing repeated units and arbitrary terminal group units by means of the method of graph theory and the method of difference equation respectively. The characteristic polynomial of the molecules has been obtained, and the iteration for solving energy and AO coefficients by the method of difference equation has also been given. Lastly, as an application of the methods, the rule of linearity of the homologs may be directly obtained.

TrendMD:

唐敖庆, 李前树. 具有重复单元的共轭分子的量子化学計算及其应用. 高等学校化学学报, 1982, 3(S1): 125.

Tang Au-chin, Li Qian-shu. QUANTUM CHEMISTRY CALCULATIONS OF CONJUGATED MOLEGULES CONTAINING REPEATED UNITST AND THEIR APPLICATIONS. Chem. J. Chinese Universities, 1982, 3(S1): 125.