THEORETICAL VALUES OF THE ENTHALPIES OF FORMATION OF THE SH AND HSO RADICALS

The enthalpies of formation of the SH and HSO radicals were estimated using as working chemical reactions: SHS+H-2-->SH2+H and HSO+H-2-->SH2+OH. Energy differences were computed at four levels of calculation, using MP4sdtq (with spin projection and post-PMP4 corrections) and QCIsd(t) methods and two extended basis sets. The value obtained for the SK radical is Delta H-f,H-0=33.3+/-0.5 kcal mol(-1), in excellent agreement with the latest experimental value. For the HSO radical, the value obtained is Delta H-f,H-0=-2.1+/-0.9 kcal mol(-1).