Theoretical calculations of energetics, structures, and rate constants for the H+ CH3OH hydrogen abstraction reactions
EFV Carvalho, AN Barauna, FBC Machado… - Chemical Physics …, 2008 - Elsevier
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 (ΔH00) 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 …
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 (ΔH00) 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 …
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