The dynamic studies of the S(1D)+HD→H/D+SD/SH reaction using time-dependent wave packet method

Based on Yuan’s potential energy surface (PES) (Sci. Rep. 5 , 14594 (2015)), the S ( 1 D ) + HD reaction are studied using time-dependent quantum method in the collision energy range 0.001-1.0 eV. The dynamic results of the S ( 1 D ) + HD reaction, such as reaction probability, integral cross sections (ICSs), differential cross sections (DCSs) and rate constant, are calculated at state-to-state level of theory. ICSs and thermal rate constants are compared with available experimental data. The results indicated that present values are in general good agreement with the experimental data. The DCSs of the two channels are forward–backward symmetric in the collision energy range investigated. This implies that complex-forming reaction mechanism plays a dominant role in the reaction and the statistical model is suitable for the S ( 1 D ) + HD reaction. The rate constants of these two channels are not sensitive to the temperature. Graphic Abstract