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
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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