THEORETICAL-STUDY OF VALENCE ISOMERIZATION IN THE HOCL2 SYSTEM

被引：2

作者：

TURNER, AG

OLEKSIK, J

机构：

[1] Department of Chemistry, University of Detroit, Detroit

来源：

INORGANICA CHIMICA ACTA | 1991年 / 180卷 / 01期

关键词：

D O I：

10.1016/S0020-1693(00)83059-5

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Hartree-Fock level and post Hartree-Fock level molecular orbital calculations are reported for the HOOCl and HOClO molecules. The calculations indicate that the HOOCl isomer is more stable than the HOClO form. Geometries have been determined at the HF/6-311G(d,p) level, together with vibrational frequencies, rotational constants and electrical moments. A discussion of the chemical bonding within the molecules is presented.

引用

页码：15 / 17

页数：3

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