Vibrational and rotational excitation studies of the reaction Au+  + H2 → AuH+ + H using the time-dependent wave packet approach

Publication date: 1 September 2018 Source:Computational and Theoretical Chemistry, Volume 1139 Author(s): Jinghua Xu, Yong Zhang, Yu Han State-to-state dynamics calculations of the reaction Au+ + H2 with the initial states (v, j) = (0, 0), (0, 1), and (1, 0) were performed using the time-dependent wave packet method in the collision energy range from 2.0 to 4.5 eV. The reaction probabilities, integral cross sections (ICSs), and differential cross sections (DCSs) were calculated at the state-to-state level of theory. ICS results were compared with previous theoretical and experimental results, and present values are in good agreement with previous theoretical studies. However, great discrepancies were observed when the present values were compared with experimental data, and this may be attributed to the uncertainty of the experiment. For the DCS signal, there is almost forward–backward symmetry in the low collision energy range, which indicates that the complex-forming reaction mechanism plays a dominant role in the reaction. With an increase in collision energy, the forward scattering signal becomes apparent, and the abstract reaction mechanism is dominant in the high collision energy range. The vibrational excitation of reactant reduces the threshold and increases the amplitude of ICS, whereas rotational excitation seems to have little effect. Graphical abstract

Source: Computational and Theoretical Chemistry - June 28, 2018 Category: Chemistry Source Type: research