Globally accurate neural network potential energy surface and state-to-state quantum dynamics calculations on Ne(2S) + H2+/D2+ → NeH+/NeD+ + H/D reactions.

The proton transfer reactions of the Ne atom with the H2+ molecular ion and its isotope variants have attracted considerable attention due to their importance in plasma physics and the fundamental study of elementary reaction dynamics. To obtain high-precision dynamics results, a globally accurate ground-state NeH2+ potential energy surface (PES) is constructed using the permutation invariant polynomial-neural network method based on 35 035 ab initio points calculated at the UCCSD(T)/AV5Z level. On the new PES, the state-to-state quantum dynamics calculations of the Ne(2S) + H2+/D2+ (v0 = 0, j0 = 0) reactions are performed. The calculated results indicate that the products of the two reactions are generated by the dissociation of short-lived complexes when the collision energy is slightly larger than the reaction thresholds, whereas a direct abstraction process gradually plays the dominant role as the collision energy increases. The newly constructed PES can be used to further accurately study the quantum dynamics of the Ne + H2+ reactive system, including the effects of rovibrational excitations and the spatial alignment of reactant molecules.