QUASI-CLASSICAL TRAJECTORY STUDY OF H+O2-]OH+O AT TEMPERATURES FROM 500 TO 2000-K

Classical trajectory calculations for the title reaction were carried out on the new extended LEPS potential energy surface. To compare the thermalized rate constants k(T) with the results of direct experimental measurements, reaction cross sections were calculated for specific values of vibrational and rotational quantum numbers and relative translational energies. Our results predict a smaller increase of k(T) than the previous studies. The temperature dependence of dynamic characteristics for the reactive and non-reactive collisions were also examined. Finally, the influence of rotational, vibrational and translational enhancement on the characteristic features of reactive trajectories was investigated.