COMPUTATIONAL STUDIES OF ATMOSPHERIC CHEMISTRY SPECIES .8. A COMPUTATIONAL STUDY OF THE CL00 AND OCL0 RADICALS

Citation
Z. Slanina et al., COMPUTATIONAL STUDIES OF ATMOSPHERIC CHEMISTRY SPECIES .8. A COMPUTATIONAL STUDY OF THE CL00 AND OCL0 RADICALS, Journal de chimie physique et de physico-chimie biologique, 90(7-8), 1993, pp. 1459-1466
Citations number
22
Categorie Soggetti
Biology,"Chemistry Physical
Volume
90
Issue
7-8
Year of publication
1993
Pages
1459 - 1466
Database
ISI
SICI code
Abstract
Structure, energetics and vibrations of the ClOO and OClO radicals are treated ab initio in the 6-31G basis set with the MP2 correlation co rrections. The energetics is refined at the MP4 level. In all treatmen ts the ClOO isomer exhibits lower energy. The smallest calculated ener gy separation between both structures equals 16 kJ/mol. A good agreeme nt with available experimental data has been found.