AB-INITIO INVESTIGATION OF THE DECOMPOSITION OF TRIFLUOROMETHANOL INTO CARBONYL FLUORIDE AND HYDROGEN-FLUORIDE

Ab initio calculations have been used to examine the energetics for the decomposition pathway CF3OH-->CF2O+HF. The heat of reaction is predicted to be 7.8+/-2 kcal mol-1 and the zero-point adjusted potential energy barrier is 45.1+/-2 kcal mol-1 at the QCISD(T)/6-311G(2df, 2p)//MP2/6-311G(2d, 2p) level of theory. The atmospheric implications of this result are discussed.