G3(MP2) study of the reaction of O(3P) with CF3CHCH2

The reaction mechanism for formation of possible product channels on the triplet potential energy surface for the reaction of O(3P) with CF3CHCH2 has been predicted at the highest level of the modified G3 method, G3(MP2). The total rate constants for the O(3P) + CF3CHCH2 reaction have been computed using transition state theory. Our results show that the products H + CF3CHC(O)H are the major products. The other products may be minor or negligible in the overall reaction of O(3P) with CF3CHCH2. The total rate constant can be expressed by: k(T) = 1.49 × 10−12 × exp(−9.41 × 103/RT) cm3 molecule−1 s−1 in the temperature range of 298-400 K.