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
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.