Correlations between dynamical properties and features of potential energy surfaces for the exothermic light-atom-transfer reaction O+HBr→OH+Br

A three-dimensional quasiclassical trajectory study of the dynamics of the exothermic reaction O+HBr→OH+Br, which belongs to the heavy+light-heavy class of reactions, was carried out. Two LEPS potential energy surfaces with contrasting features were employed in the calculations. Attention was focused mainly on three dynamical properties: the oscillatory behavior of partial cross sections as a function of collision energy, the influence of reagent rotation on reactivity, and the rotational excitation of the products. It is concluded that correlations between dynamical properties and features of potential energy surfaces found earlier for thermoneutral (Cl+HCl) or nearly thermoneutral (O+HCl) heavy+light-heavy reactions are also correct for the O+HBr exothermic reaction.