QCT study of isotopic effects in H + HBr abstraction and exchange reactions

Abstract

The method of quasi-classical trajectories on an LEPS hypersurface was used for studying the influence of the exchange of one or both of the hydrogen atoms for deuterium in the reaction HI + H'Br. As expected, the reaction cross sections of the exchange and abstraction reactions were found to increase if H' was replaced by D and decrease if HZ was replaced by deuterium. A similar change in the reaction cross sections have also been observed for vibrationally excited reactants. The distribution of vibrational (rotational) energy is related to the w, (B,) values of the respective reactants and products.