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

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.