A Comprehensive Study on Adiabatic and NonadiabaticQuantum Dynamics of the Zn⁺ + H₂ Reaction

A set of nonadiabatic potential energy surfaces of the ZnH₂⁺ has been constructed by a diabatization method based on artificial neural network. The calculations of adiabatic quantum dynamics and nonadiabatic quantum dynamics on the Zn⁺(4s ²S) + H₂(X¹∑_g⁺) → H­(²S) + ZnH⁺(X¹∑⁺) reaction were performed based on the newly constructed potential energy surfaces. A comparison of the adiabatic and nonadiabatic dynamics results reveals no substantial differences in their overall trends, indicating that nonadiabatic transitions have minimal influence on the reaction dynamics. However, discernible discrepancies were observed between the rotationally resolved integral reaction cross sections obtained from adiabatic and nonadiabatic dynamics at elevated collision energies (<i>E</i>_col = 6.0 eV), demonstrating that nonadiabatic effects on the reaction process become progressively more pronounced with increasing collision energy. This phenomenon can be attributed to the minimum reaction pathway avoiding the conical intersection region between the ground state and excited state potential energy surfaces.