The Dynamical Studies for the <scp> S ⁺ + HD </scp> Reaction Using Time‐Dependent Wavepacket Method

ABSTRACT Based on the newly reported nonadiabatic potential energy surfaces, comprehensive adiabatic and nonadiabatic dynamical calculations for the S + + HD reaction were carried out within the collision energy range of 1.0–4.0 eV. To quantitatively evaluate the nonadiabatic effects, a systematic comparison was conducted between the adiabatic and nonadiabatic dynamical results. The analysis demonstrates that the nonadiabatic effect induces negligible variation on the reaction probabilities and total integral cross sections. However, significant nonadiabatic influences were observed in the vibrational‐rotational state distributions of products. The differential cross section analysis unveiled a distinct reaction mechanism. The SH + + D channel exhibited a strongly forward‐peaked angular distribution, indicating predominant direct abstraction dynamics through collinear attack geometry. In contrast, the SD + + H channel shows a prominent backward‐scattering component, attributed to impulsive rebound dynamics characterized by hard‐sphere collisions.