A formal relation between valence bond and molecular orbital theory

被引：4
|
作者：
Coope, J. A. R. [1 ]
机构：
[1] Ctr Mecan Ondulatoire Appl, Paris 19E, France
来源：
CHEMICAL PHYSICS LETTERS | 1967年 / 1卷 / 03期
关键词：
D O I：
10.1016/0009-2614(67)85025-5
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 simple valence bond method is formulated in terms of fermion spin waves. For linear chains, rings containing 4n+2 atoms, and polyacenes, we obtain a close formal correspondence to molecular orbital theory of the Pariser-Parr-Pople type. This correspondence however is not obtained for large condensed ring systems, rings containing 4n atoms, and non-alternants (molecules for which there is indeed relatively poor agreement between VB and MO ground state results).
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页码：77 / 79
页数：3
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