Theoretical study on the reaction path dynamics and rate constants for the hydrogen-abstraction reaction of atomic O (3P) with CH2FCl

Abstract The hydrogen abstraction reaction of atomic O ( 3 P) with CH 2 FCl has been studied theoretically for the first time. Geometries have been optimized at the MP2 level with the 6-311G(d, p) basis set. Energies along the minimum energy path have been improved by a series of single-point ab initio G3(MP2)//MP2/6-311G(d, p) calculation. The rate constants are obtained using canonical variational transition state theory (CVT) with small-curvature tunneling (SCT) correction method over a wide temperature range of 200–3000 K. The calculated results are compared with the available experimental values.