LOCALIZED BOND ORBITALS AND CORRELATION PROBLEM .2. APPLICATION TO PI-ELECTRON SYSTEMS

被引：202

作者：

MALRIEU, JP

CLAVERIE, P

DINER, S

机构：

[1] Laboratoire de Biochimie Théorique, Institut de Biologie Physico-Chimique, Paris Vè, 13, rue P. et M. Curie

来源：

THEORETICA CHIMICA ACTA | 1969年 / 13卷 / 01期

关键词：

D O I：

10.1007/BF00527317

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 method presented in paper I of the series is tested in the case of highly delocalized π systems where convergence should be difficult.Forπ alternant hydrocarbons with regular geometries the summation of the terms to 4th order is possible using a few basic parameters and some caracteristics of the molecular topology. Several numerical applications are given: a good agreement with exact energy is obtained for butadiene and benzene. © 1969 Springer-Verlag.

引用

页码：18 / &

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