Transition state structure, energetics, and rate constants for the F ( 2P) + C 2H 6 → C 2H 5 + HF reaction

Abstract

Geometries, energies, frequencies, and rate constants of the reaction F ( 2P) + C 2H 6 → C 2H 5 + 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 ( Δ 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.