A globally accurate neural network potential energy surface and quantum dynamics study of Mg+(2S) + H2 → MgH+ + H reaction

Abstract

A globally accurate ground-state MgH2+ potential energy surface (PES) is constructed by neural network method based on 12,056 high-level ab initio points. On the PES, the dynamics calculations of the Mg+(2S) + H2/HD (v0 = 0, j0 = 0) reaction are performed using the time-dependent wave packet method. The branching ratio (MgD+/MgH+) in the Mg+ + HD reaction is much larger than one in most studied collision energies. The dynamics results imply that the title reaction follows the complex-forming mechanism near the threshold, and the direct abstraction process gradually plays the dominant role as the collision energy increases.