Semi-empirical MO calculations of hydrocarbon radicals with the half electron method

被引：0

作者：

Kollmar, H. ^{[1
,1
]}

机构：

[1] Max Planck Inst Med Forsch, D-69120 Heidelberg 1, Germany

来源：

CHEMICAL PHYSICS LETTERS | 1971年 / 8卷 / 06期

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D O I：

暂无

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：

A derivation for the "half electron method" is given. The half electron method is equivalent to a closed shell calculation of a radical dimer linked by an infinitely long bond with inclusion of the configuration interaction with the doubly excited degenerate state. The dissociation process of ethane into methyl radicals is discussed in some detail. Heats of atomization and equilibrium geometries. obtained with modified CNDO calculations within the half electron scheme. are presented for some hydrocarbon radicals.

引用

页码：533 / 536

页数：4

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