The effects of the rotational excitation on the Br + H2 reaction and its dependence on the potential energy surfaces

The initial rotation state-resolved reaction probabilities, reaction cross sections and the rate constants are calculated for the reaction Br + H2 on three ab initio potential energy surfaces (PES, denoted e-LEPS, MB2 and MB3, respectively) by means of quantum time-dependent wave packet. The results show that on all the three PESs the rotational excitations of H2 enhance the Br + H2 reaction remarkably. Such enhancement effects depend on the anisotropy of the PESs and the strongest one is on e-LEPS incorporating its almost collinear feature.