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).

引用

页码：77 / 79

页数：3

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