PARISER-PARR-POPLE TYPE SCF-MO-CI CALCULATIONS ON PENTAFLUOROBENZENES

被引：19

作者：

KHETRAPAL, CL

RAI, DK

机构：

[1] Physikalisches Institut, Universität Basel

[2] Department of Spectroscopy, Banaras Hindu University

来源：

THEORETICA CHIMICA ACTA | 1969年 / 13卷 / 04期

关键词：

D O I：

10.1007/BF00529022

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 π-electron densities at various atomic positions and the ground state bond orders have been calculated in several pentafluorobenzenes using Pariser-Parr-Pople method. The low lying excited energy states of these molecules obtained by a partial configuration interaction procedure involving only singly excited states are reported. © 1969 Springer-Verlag.

引用

页码：308 / +

页数：1

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