Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 112, Issue 13, Pages 5731-5739Publisher
AMER INST PHYSICS
DOI: 10.1063/1.481148
Keywords
-
Ask authors/readers for more resources
The potential energy surface for the gas-phase CH4 + OH --> CH3 + H2O reaction and its deuterated analogs was constructed with suitable functional forms to represent vibrational modes, and was calibrated by using the experimental thermal rate constants and kinetic isotope effects. On this surface, the forward and reverse thermal rate constants were calculated using variational transition-state theory with semiclassical transmission coefficients over a wide temperature range, 200-2000 K, finding reasonable agreement with the available experimental data. We also calculated six sets of kinetic isotope effects and, in general, the theoretical results underestimate the few available experiments, with exception of the C-13 isotopic effect values which are overestimated. Finally, this surface is also used to analyze dynamical features, such as reaction-path curvature and coupling between the reaction coordinate and vibrational modes. (C) 2000 American Institute of Physics. [S0021-9606(00)00613-9].
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available