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

Abstract

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 surface [Int. 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.