Quantum state-resolved dynamical study for the S+ + HD(v0 = 2, j0 = 0) → SD+/SH+ + H/D reaction

• Published in: The European physical journal. D, Atomic, molecular, and optical physics Atomic, molecular, and optical physics, 2022, Vol.76 (1), Article 10
• Main Authors: Bai, Jing, Yuan, Fangyuan, Zhang, Yong
• Format: Article
• Language: English
• Subjects: Applications of Nonlinear Dynamics and Chaos Theory; Atomic; Cross-sections; Molecular; Optical and Plasma Physics; Physical Chemistry; Physics; Physics and Astronomy; Potential energy; Quantum Information Technology; Quantum Physics; Regular Article – Atomic and Molecular Collisions; Spectroscopy/Spectrometry; Spintronics; Wave packets
• ISSN: 1434-6060; 1434-6079
• DOI: 10.1140/epjd/s10053-021-00325-y

The dynamics studies of the S +  + HD( v 0  = 2, j 0  = 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( v 0  = 2, j 0  = 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