Journal of Physical Chemistry A, Vol.104, No.7, 1499-1504, 2000
Coupled cluster and second-order Moller-Plesset perturbation studies of the mechanism of the gas-phase atom-radical reaction of atomic hydrogen with CF2 radical
The mechanism for the reaction of CF2 radicals with H atoms has been examined using coupled cluster theory. There are two competing pathways for the formation of the products CF + HF. The first pathway involves direct abstraction of fluorine from CF2 by H atoms, the barrier for which is 46.5 kcal mol(-1). The second pathway involves the addition of H atoms to CF2 to form CF2H, followed by a three-center elimination of HF. The overall barrier for these two steps is 10.0 kcal mol(-1).