Theoretical investigation of the reactions of O(3P) with CH3F and CH2F2 Original Research Article

The reactions of O(3P) with CH3F and CH2F2 have been studied using ab initio G2(MP2) theory. The direct hydrogen abstraction mechanism was revealed for the first time. Two nearly degenerate transition states (of 3A″ and 3A′ symmetries) were located for each reaction. The rate constants and the equilibrium constants of two reactions were also predicted over a wide temperature range of 200–3000 K. Comparison of theoretical calculations with the limited experimental results were made and discussed.