Molecular orbital theory on conjugate polymers V:factorizing method for the HMO, eigenequation of two-dimensional repeated cell systems

Acta Chimica Sinica ›› 1990, Vol. 48 ›› Issue (11): 1057-1063. Previous Articles Next Articles

Original Articles

共轭高分子体系的分子轨道理伦V:二维重复单胞体系本征方程的因子分解方法

李加波;杨忠志;唐数庆

吉林大学理论化学研究所

发布日期:1990-11-15

Molecular orbital theory on conjugate polymers V:factorizing method for the HMO, eigenequation of two-dimensional repeated cell systems

LI JIABO;YANG ZHONGZHI;TANG SHUQING

Published:1990-11-15

Abstract

The factoring method for the HMO eigenequation of one-dimensional polymers was extended to 2-dimensional systems to resolve some of the eigenvalue problems of 2-dimensional polymers. The chem. reactivities on the edges of some graphite-like systems and the dependence of electronic structure and elec. conductivity on the mol. sizes were studied. The results were useful in the design of 2-dimensional elec. conductive polymers.

Key words: TWO-DIMENSIONAL, ELECTRONIC STRUCTURE, MOLECULAR ORBITAL THEORY, GRAPHITE, CONJUGATED HIGHPOLYMERS, ELECTRICAL CONDUCTIVITY

CLC Number:

O641

Cite this article

LI JIABO;YANG ZHONGZHI;TANG SHUQING. Molecular orbital theory on conjugate polymers V:factorizing method for the HMO, eigenequation of two-dimensional repeated cell systems[J]. Acta Chimica Sinica, 1990, 48(11): 1057-1063.

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共轭高分子体系的分子轨道理伦V:二维重复单胞体系本征方程的因子分解方法

Molecular orbital theory on conjugate polymers V:factorizing method for the HMO, eigenequation of two-dimensional repeated cell systems

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