Analysis of Ca+(2S) + HD (v0 = 0, j0 = 0) → CaH+/CaD+ + D/H reaction dynamics using time-dependent wave packet method

Abstract

Using the time-dependent wave packet method on a newly reported potential energy surface, the reaction channels of Ca+(2S) + HD (v0 = 0, j0 = 0) → CaH+/CaD+ + D/H were investigated in the collision energy range of 2.3 eV and 4.0 eV. Our analysis commenced with an investigation of the integral and differential scattering cross sections, as well as the reaction probabilities for both reaction channels. The results reveal that the CaH+ + D reaction channel plays a primary role which is consistent with experimental results. The complex forming mechanism and direct-abstraction reaction mechanism exist in this reaction process.