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

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.

Automated summary

In this study, the time-dependent wave packet method was used to investigate the reaction channels and mechanisms of Ca+ + HD. The results show that the CaH+ + D reaction channel plays a primary role, which is consistent with experimental results. Complex forming and direct-abstraction reaction mechanisms exist in this reaction process.