Molecular orbital theory of bond separation

被引：44

作者：

Ditchfield, R. ^{[1
]}

Hehre, W. J. ^{[1
]}

Pople, J. A. ^{[1
]}

Radom, L. ^{[1
]}

机构：

[1] Carnegie Mellon Univ, Dept Chem, Pittsburgh, PA 15213 USA

来源：

CHEMICAL PHYSICS LETTERS | 1970年 / 5卷 / 01期

关键词：

D O I：

10.1016/0009-2614(70)80116-6

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 bond separation reaction is defined as the process in which a polyatomic molecule is separated into the simplest molecules containing the same component bonds. The energies associated with such reactions are calculated for a series of polyatomic molecules using ab initio molecular orbital theory with a basis of contracted Gaussian functions. The results are in good agreement with experimental values.

引用

页码：13 / 14

页数：2