Theoretical studies of the reactions of Cl atoms with CFCHOCHF ( n = 1, 2, 3).

This paper presents the theoretical studies of the reactions of Cl atoms with CFCHOCH, CFCHOCHF and CFCHOCHF using an ab initio direct dynamics theory. The geometries and vibrational frequencies of the reactants, complexes, transition states and products are calculated at the MP2/6-31+(d,p) level. The minimum energy path is also calculated at same level. The MC-QCISD method is carried out for further refining the energetic information. The rate constants are evaluated with the canonical variational transition state theory (CVT) and CVT with small curvature tunneling contributions in the temperature range 200-1,500 K. The results are in good agreement with experimental values. [ABSTRACT FROM AUTHOR]