Quasi-classical trajectory study of the initial collision energy dependence of the O(3P)+ I2 reaction and thermal rate constant calculations

Abstract

The dependence of the dynamics of the O(3P)+ I2→ OI + I reaction on initial collision energy is examined, both in molecular beam conditions and in thermal equilibrium conditions, using the quasi-classical trajectory approach. The trajectory results show a progressive increase of the average scattering angle from forward to backward scattering as the collision energy increases, in accordance with experimental results. The transition from forward scattering to prevailing rebound dynamics may be discussed in terms of gradual enhancement of migratory dynamics resulting from large impact-parameter collisions as the collision energy increases, which correlates with the short-lived complex mechanism suggested by Grice and coworkers.