Dynamics of the Au+H₂ reaction by time-dependent wave packet and quasi-classical trajectory methods

Dynamics of the Au+H₂ reaction are studied using time-dependent wave packet (TDWP) and quasi-classical trajectory (QCT) methods based on a new potential energy surfaceInt. J. Quantum Chem. 118 e25493 (2018). The dynamic properties such as reaction probability, integral cross section, differential cross section and the distribution of product are studied at state-to-state level of theory. Furthermore, the present results are compared with the theoretical studies available. The results indicate that the complex-forming reaction mechanism is dominated in the reaction in the low collision energy region and the abstract reaction mechanism plays a dominant role at high collision energies. Different from previous theoretical calculations, the side-ways scattering signals are found in the present work and become more and more apparent with increasing collision energy.