SEMI-EMPIRICAL PI-ELECTRON CALCULATIONS

被引：54

作者：

BAILEY, ML

机构：

[1] Mathematical Institute, University of Oxford

来源：

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

关键词：

D O I：

10.1007/BF00527319

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：

Using a method for calculating the off-diagonal core integrals based on the gradient of the overlap integrals, the parameterization of the PPP SCF MO method for π-electron molecules has been studied. The transition energies obtained for benzene-like heterocycles are in satisfactory agreement with experimental absorption spectra values. © 1969 Springer-Verlag.

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页码：56 / +

页数：1

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