Full dimensional quantum calculations of the CH4+H→CH3+H2 reaction rate
- 1 October 2000
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 113 (13) , 5115-5118
- https://doi.org/10.1063/1.1311802
Abstract
Accurate full-dimensional quantum mechanical calculations are reported for the reaction employing the Jordan–Gilbert potential energy surface. Benchmark results for the thermal rate constant and the cumulative reaction probability are presented and compared to classical transition state theory as well as reduced dimensionality quantum scattering calculations. The importance of quantum effects in this system is highlighted.
Keywords
This publication has 21 references indexed in Scilit:
- Reduced dimensionality calculations of quantum reactive scattering for the H+CH4→H2+CH3 reactionThe Journal of Chemical Physics, 1996
- Classical trajectory studies of the reaction CH4+H→CH3+H2The Journal of Chemical Physics, 1995
- Evaluated Kinetic Data for Combustion ModellingJournal of Physical and Chemical Reference Data, 1992
- A new potential energy surface for the CH3+H2↔CH4+H reaction: Calibration and calculations of rate constants and kinetic isotope effects by variational transition state theory and semiclassical tunneling calculationsThe Journal of Chemical Physics, 1987
- A comparative study of potential energy surfaces for CH3+H2↔CH4+HThe Journal of Chemical Physics, 1987
- Analytic function for the atomic hydrogen + methyl .dblarw. methane (H + CH3 .dblarw. CH4) potential energy surfaceThe Journal of Physical Chemistry, 1984
- An exploratory study of reactant vibrational effects in CH3 + H2 and its isotopic variantsThe Journal of Chemical Physics, 1975
- Trajectory studies of hot atom reactions. II. An unrestricted potential for CH5The Journal of Chemical Physics, 1974
- Theoretical investigations of the reaction dynamics of polyatomic systems: Chemistry of the hot atom (T* + CH4) and (T* + CD4) systemsThe Journal of Chemical Physics, 1974
- Trajectory Studies of Hot-Atom Reactions. I. Tritium and MethaneThe Journal of Chemical Physics, 1970