Dynamics studies of the H + DBr and D + HBr reactions by time-dependent wave packet method

Abstract The dynamics studies of the abstraction and exchange channels of the H + DBr and D + HBr reactions are carried out based on the potential energy surface reported by Li et al. (J. Chem. Phys. 2019, 151: 185102) in the collision energy range from 0.001 to 2.0 eV. The dynamics properties such as reaction probability, integral cross section, differential cross section, the ro-vibrational state distribution of products, specific-state rate constants, etc. are reported at state-to-state level of theory and compared with available theoretical and experimental values. The results indicate that present values are in general good agreement with experimental data for both H + DBr and D + HBr reactions. Furthermore, the isotopic and quantum tunneling effects are discussed. The differential cross sections reflect that the direct abstract mechanism plays a dominant role in the abstraction reactions and head-on “rebound” mechanism dominates the exchange reactions.