Dynamical trajectory study of the reaction O(3P)+ Cl2→ OCl + Cl

Abstract

The dynamics of the reaction O(³P)+ Cl₂→ OCl + Cl have been studied using the quasiclassical trajectory method. The calculations are carried out on three empirical LEPS-type potential-energy surfaces, all possessing approximately the same classical barrier height but differing significantly in dynamical characteristics. The adjustable parameters of all surfaces are tested against the experimental data and the thermal reaction rate constant. The dynamical behaviour of the reaction as deduced from comparison with molecular beam data is most closely described by a potential-energy surface that possesses a minimum classical barrier in the collinear configuration located early in the entrance valley of the reaction.