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

中国物理B ›› 2020, Vol. 29 ›› Issue (6): 63101-063101.doi: 10.1088/1674-1056/ab889c

• SPECIAL TOPIC—Recent advances in thermoelectric materials and devices • 上一篇下一篇

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

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)

1 School of Physics and Electronics, Shandong Normal University, Jinan 250358, China;
2 School of Science, Shandong Jiaotong University, Jinan 250357, China;
3 Shandong Provincial Key Laboratory of Biophysics, Institute of Biophysics, Dezhou University, Dezhou 253023, China

收稿日期:2020-03-22 修回日期:2020-04-05 出版日期:2020-06-05 发布日期:2020-06-05
通讯作者: Ting Xu, Qing-Tian Meng E-mail:1666456849@qq.com;qtmeng@sdnu.edu.cn
基金资助:
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.

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

Jin-Yu Zhang(张金玉)¹, Ting Xu(许婷)¹, Zhi-Wei Ge(葛志伟)¹, Juan Zhao(赵娟)², Shou-Bao Gao(高守宝)^1,3, Qing-Tian Meng(孟庆田)¹

1 School of Physics and Electronics, Shandong Normal University, Jinan 250358, China;
2 School of Science, Shandong Jiaotong University, Jinan 250357, China;
3 Shandong Provincial Key Laboratory of Biophysics, Institute of Biophysics, Dezhou University, Dezhou 253023, China

Received:2020-03-22 Revised:2020-04-05 Online:2020-06-05 Published:2020-06-05
Contact: Ting Xu, Qing-Tian Meng E-mail:1666456849@qq.com;qtmeng@sdnu.edu.cn
Supported by:
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.

摘要/Abstract

摘要： 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.

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

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.

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

中图分类号: (Molecular dynamics and other numerical methods)

31.15.xv

34.50.-s (Scattering of atoms and molecules) 82.20.Bc (State selected dynamics and product distribution)

张金玉, 许婷, 葛志伟, 赵娟, 高守宝, 孟庆田. Mechanism analysis of reaction S⁺(²D)+H₂(X¹Σ_g⁺)→SH⁺(X³Σ^-)+H(²S) based on the quantum state-to-state dynamics[J]. 中国物理B, 2020, 29(6): 63101-063101.

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[J]. Chin. Phys. B, 2020, 29(6): 63101-063101.

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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

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

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