Theoretical study on the abstract reaction of O(3P) with CHFCl2

The reaction of O(3P) with CHFCl2 has been studied using ab initio molecular orbital theory. Two nearly degenerate transition states of 3A″ and 3A′ symmetries were located for this reaction. The kinetic nature is obtained using canonical variational transition state theory with small-curvature tunneling correction method. The calculated rate constants exhibit typical non-Arrhenius behavior, a three-parameter rate-temperature formula is fitted as follows: k(T)=2.627×10−22T3.55exp(−2525.56/T) cm3 molecule−1 s−1 over a wide temperature range of 200–3000 K. The calculated results match well with the experimental values.