Quantum scattering calculation for Br + H2 reaction on a new ab initio potential energy surface

The reaction probabilities, cross-sections, and the rate constants are computed on a new ab initio potential energy surface (PES) for the reaction Br + H2 using the quantum time-dependent wave packet method. Compared with previous calculation, the rate constants on this new PES are found in excellent agreement with experiments. It indicates the new PES is more suitable for the quantitative dynamics calculation. It is also shown that the vibrational excitations of the reagent H2 enhance the reactivity strongly, and such effects depend on the anisotropy of PES.