Chemical Physics Letters, Vol.463, No.1-3, 33-37, 2008
Theoretical calculations of energetics, structures, and rate constants for the H+CH(3)OHhydrogen abstraction reactions
Barrier heights, structures, reaction energies, and rate constants are calculated with the DFT, MP2, and CCSD(T) methods for the first two channels of the H + CH3OH reactions. The best estimate results based on CCSD(T) calculations give reaction enthalpies (Delta H-0(0)) for the first (-8.4 kcal/mol) and second (0.8 kcal/mol) reactive channels, which are comparable to the experimental values, -8.8 +/- 0.9 and -0.3 +/- 0.9 kcal/mol, respectively. Rate constants and activation energies calculated with the IVTST-0 method using CCSD(T)/cc-pVTZ geometries and frequencies are also in excellent agreement with experiment data. (c) 2008 Elsevier B.V. All rights reserved.