Mechanism analysis of reaction S+(2D)+H2(X1Σg+)→SH+(X3Σ-)+H(2S) based on the quantum state-to-state dynamics

doi:10.1088/1674-1056/ab889c

Abstract We present a state-to-state dynamical calculation on the reaction S⁺+H₂→SH⁺+H based on an accurate X²A" potential surface. Some reaction properties, such as reaction probability, integral cross sections, product distribution, etc., are found to be those with characteristics of an indirect reaction. The oscillating structures appearing in reaction probability versus collision energy are considered to be the consequence of the deep potential well in the reaction. The comparison of the present total integral cross sections with the previous quasi-classical trajectory results shows that the quantum effect is more important at low collision energies. In addition, the quantum number inversion in the rotational distribution of the product is regarded as the result of the heavy-light-light mass combination, which is not effective for the vibrational excitation. For the collision energies considered, the product differential cross sections of the title reaction are mainly concentrated in the forward and backward regions, which suggests that there is a long-life intermediate complex in the reaction process.

Keywords: state-to-state reaction dynamics time-dependent wave packet S⁺+H₂ differential and integral cross sections

Received: 22 March 2020
Revised: 05 April 2020
Accepted manuscript online:

PACS:	31.15.xv	(Molecular dynamics and other numerical methods)
	34.50.-s	(Scattering of atoms and molecules)
	82.20.Bc	(State selected dynamics and product distribution)

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 11674198), the Taishan Scholar Project of Shandong Province, China (Grant No. ts201511025), and the Science Fund from the Shandong Provincial Laboratory of Biophysics.

Corresponding Authors: Ting Xu, Qing-Tian Meng
E-mail: 1666456849@qq.com;qtmeng@sdnu.edu.cn

Cite this article:

Jin-Yu Zhang(张金玉), Ting Xu(许婷), Zhi-Wei Ge(葛志伟), Juan Zhao(赵娟), Shou-Bao Gao(高守宝), Qing-Tian Meng(孟庆田) Mechanism analysis of reaction S⁺(²D)+H₂(X¹Σ_g⁺)→SH⁺(X³Σ^-)+H(²S) based on the quantum state-to-state dynamics 2020 Chin. Phys. B 29 063101

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Mechanism analysis of reaction S+(2D)+H2(X1Σg+)→SH+(X3Σ-)+H(2S) based on the quantum state-to-state dynamics

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Mechanism analysis of reaction S⁺(²D)+H₂(X¹Σ_g⁺)→SH⁺(X³Σ^-)+H(²S) based on the quantum state-to-state dynamics