A new method for electronic structure of the fullerene C20

被引：0
作者：
Li, AY [1 ]
Li, QS
机构：
[1] Jilin Univ, Inst Theoret Chem, Changchun 130023, Peoples R China
[2] Beijing Inst Technol, Sch Chem Engn & Mat Sci, Beijing 100081, Peoples R China
来源：
THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE | 1998年 / 432卷 / 02期
关键词：
C-20; k-adjacency matrix; topologically equivalent; equivalently adjacent; random walk;
D O I：
暂无
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：
A new method has been proposed to calculate the electronic structure of the fullerene C-20. Its k-adjacency matrix can be expressed as a polynomial of its 1-adjacency matrix, by use of this result we can calculate the Huckel energies and further the interactions of the pi electrons separated by 2-, 3-, 4- and 5-bonds for the dodecahedron C-20. This method has been also used to treat the other four molecules B-12(I-h), C-8(O-h), B-6(O-h) and C-4(T-d). (C) 1998 Elsevier Science B.V.
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页码：115 / 120
页数：6
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