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Quantum state-resolved dynamical study for the S+ + HD(v0 = 2, j0 = 0) → SD+/SH+ + H/D reaction
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Quantum state-resolved dynamical study for the S+ + HD(v0 = 2, j0 = 0) → SD+/SH+ + H/D reaction
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Journal Article
Quantum state-resolved dynamical study for the S+ + HD(v0 = 2, j0 = 0) → SD+/SH+ + H/D reaction
2022
Overview
The dynamics studies of the S+ + HD(v0 = 2, j0 = 0) → SD+/SH+ + H/D reaction have been carried out using time-dependent wave packet method based on the potential energy surface reported by Zhu et al. (Phys Chem Chem Phys 23:4757, 2021) in the collision energy that range up to 2.0 eV. Some dynamics properties are reported at state-to-state level of theory such as integral cross section, rovibrational state distribution of product and so on. The results indicated that the S+ + HD(v0 = 2, j0 = 0) → SD+ + H is the main reaction channel, which is consistent with previous theory and experiment studies. The differential cross section shows that the stripping mechanism dominates the SH+ + D channel due to the high J value. The backward scattering signals of the SD+ + H channel are mainly contributed by the first vibrational excited state of product.Graphical abstract
Publisher
Springer Nature B.V
Subject
