Yuwen Bai

Using the time-dependent wave packet method, we reveal pronounced stereodynamical effects in the H + Cl2(v = 0, j = 1) reaction with initially aligned Cl2. Rather than acting as a simple steric factor, the initial collision geometry controls the interference among K0 components and selects different J-resolved reaction pathways. In the incoherent limit, the β = 0° geometry dominates over most collision energies because low-J partial waves favor the K0 = 0 component, whereas the β = 90° geometry becomes important near 1 eV as high-J, |K0| = 1-related channels open. Including interference between K0 components suppresses the β = 45° reactivity but strongly enhances the β = 90° reactivity. DCSs and GDFs further reveal an alignment-dependent redistribution of J-resolved partial waves, favoring backward scattering for β = 0° and 45° but side-backward scattering for β = 90°.

Nonadiabatic dynamic study of the H + LiD(ν = 0, j = 0) → Li(2s) + HD reaction is carried out using the time-dependent wave packet method in a collision energy range of 1-80 cm^-1. The total integral cross section exhibits a partial wave resonance near 2 cm^-1, corresponding to the opening of the J = 5 partial wave. The nonadiabatic coupling effects inhibit the reactivity, especially for the low-vibrational states. The rotational excitation of products is affected by nonadiabatic coupling effects. The maximum accessible rotational state of the products is higher when nonadiabatic effects are included than when they are omitted. At low collision energies, the product angular distributions are influenced by the resonances. Nonadiabatic results reveal a more pronounced backward scattering of the products than adiabatic results. As collision energy increases, the stripping mechanism gradually becomes dominant, and both adiabatic and nonadiabatic results exhibit significant forward-scattering characteristics.