Thermal Rate Constant for H + CH3 CH4 Recombination. Comparison of Quasiclassical Trajectory and Variational Transition State Theory
Journal of Chemical Physics
The variational transition state theoryrate constant is calculated for the H+CH3 → CH4bimolecular reaction and compared with the quasiclassical trajectory value reported previously. The calculations are performed on two different potential energy surfaces, MAPS/CH4‐I and ‐II. To calculate the variational transition state theoryrate constant, the reaction path and frequencies orthogonal to the reaction path are required. The general classical trajectory computer program mercury was modified to perform these calculations. Good agreement is found between the variational transition state theory and quasiclassical trajectoryrate constants for both the MAPS/CH4‐I and ‐II surfaces. The rate constants for the two surfaces differ by an order of magnitude. These calculated values are compared with a recent experimental measurement.
W L. Hase and Ronald J. Duchovic (1985).
Thermal Rate Constant for H + CH3 CH4 Recombination. Comparison of Quasiclassical Trajectory and Variational Transition State Theory. Journal of Chemical Physics.83 (7), 3448.