Transition state structure, energetics, and rate constants for the F(2P)+C2H6→C2H5+HF reaction

Geometries, energies, frequencies, and rate constants of the reaction F (P-2) + C2H5 -> C2H5 + HF were computed using the MP2 and CCSD(T) approaches, correlation-consistent basis sets, and an extrapolation scheme to assess the complete basis set (CBS) limit energies. Values of the enthalpy of reaction at 0 K (Delta H-0(0)) calculated with the CCSD(T)/cc-pVQZ method and extrapolated to the CBS limit are equal to - 35.2 and - 36.7 kcal/mol, respectively (Exp. - 35.3 +/- 0.5 kcal/mol). Rate constants calculated with the zero-order interpolated variational transition state (IVTST-0) method are in good agreement with experiment. (c) 2007 Elsevier B.V. All rights reserved.