The quantum and quasi-classical dynamics calculations of the Au++HD → AuH+/AuD++D/H reaction

Abstract

The dynamics studies of the Au+ + HD (v 0 = 0, j 0 = 0) → AuH+/AuD+ + D/H reaction are carried out using time-dependent quantum wave packet and quasi-classical trajectory (QCT) methods. Some meaningful dynamics properties are reported at state-to-state level of theory, such as reaction probability, integral cross section (ICS), and differential cross section (DCS). Furthermore, the ICSs of the two channels of the Au+ + HD reaction are compared with experimental data. Large discrepancies between theory and experiment are observed near the threshold, which can be attributed to the pseudopotential basis set used in the construction of potential energy surface. However, present QCT values are in general good agreement with experimental results as the collision energy above 4.0 eV. The DCSs results indicated that the insert complex-forming reaction mechanism dominates the reaction for these two channels.