TOPOLOGICAL DEPENDENCE OF FERROMAGNETIC COUPLING STRENGTH IN SOME PI-CONJUGATED RADICALS

被引：11
|
作者：
LI, SH
MA, J
JIANG, YS
机构：
[1] Department of Chemistry, Nanjing University, Nanjing
来源：
CHEMICAL PHYSICS LETTERS | 1995年 / 246卷 / 03期
基金：
中国国家自然科学基金;
关键词：
D O I：
10.1016/0009-2614(95)01109-M
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The Lanczos method has been employed to solve the semi-empirical valence bond model exactly for a series of organic di- and poly-radicals of benzenoid type of up to 18 pi electrons. The calculated energy gaps between the high-spin ground and first excited states have been applied to gain some insight into the topological dependence of the strength of ferromagnetic spin coupling in these molecules.
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页码：221 / 227
页数：7
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