A Dynamical Study of the H + CH3 CH4 Recombination Reaction
Journal of Chemical Physics
The Monte Carlo quasiclassical trajectory method is used to study the molecular dynamics of the H+CH3→CH4 association reaction. The bimolecular rate constant is calculated for a temperature of 300 K and compared with experimental measurements. Both the nature of the reactive trajectories and the bimolecular rate constant are very sensitive to the shape of the C–H stretching potential energy curve.
Ronald J. Duchovic and W L. Hase (1985).
A Dynamical Study of the H + CH3 CH4 Recombination Reaction. Journal of Chemical Physics.82 (8), 3599-3606.