A typical slow reaction H(2S)+S2(X3Σg-)→SH(X2∏)+S(3P) on a new surface：Quantum dynamics calculations

doi:10.1088/1674-1056/23/7/073101

›› 2014, Vol. 23 ›› Issue (7): 73101-073101.doi: 10.1088/1674-1056/23/7/073101

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

A typical slow reaction H(²S)+S₂(X³Σ_g^-)→SH(X²∏)+S(³P) on a new surface：Quantum dynamics calculations

魏巍^a, 高守宝^a, 孙兆鹏^b, 宋玉志^a, 孟庆田^a

a College of Physics and Electronics, Shandong Normal University, Jinan 250014, China;
b School of Physics, Shandong University, Jinan 250014, China

收稿日期:2013-12-06 修回日期:2014-01-10 出版日期:2014-07-15 发布日期:2014-07-15
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11074151 and 11304185).

A typical slow reaction H(²S)+S₂(X³Σ_g^-)→SH(X²∏)+S(³P) on a new surface：Quantum dynamics calculations

Wei Wei (魏巍)^a, Gao Shou-Bao (高守宝)^a, Sun Zhao-Peng (孙兆鹏)^b, Song Yu-Zhi (宋玉志)^a, Meng Qing-Tian (孟庆田)^a

a College of Physics and Electronics, Shandong Normal University, Jinan 250014, China;
b School of Physics, Shandong University, Jinan 250014, China

Received:2013-12-06 Revised:2014-01-10 Online:2014-07-15 Published:2014-07-15
Contact: Meng Qing-Tian E-mail:qtmeng@sdnu.edu.cn
About author:31.15.xv; 34.50.-s; 03.67.Lx
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11074151 and 11304185).

摘要/Abstract

摘要： Quantum dynamics calculations for the title reaction H(²S)+S₂(X³Σ_g^-)→SH(X²∏)+S(³P) are performed by using a globally accurate double many-body expansion potential energy surface [J. Phys. Chem. A 115 5274 (2011)]. The Chebyshev real wave packet propagation method is employed to obtain the dynamical information, such as reaction probability, initial state-specified integral cross section, and thermal rate constant. It is found not only that there is a reaction threshold near 0.7 eV in both reaction probabilities and integral cross section curves, but also that both the probability and cross section increase firstly and then decrease as the collision energy increases. The existence of the resonance structure in both the probability and cross section curves is ascribed to the deep potential well. The calculation of the rate constant reveals that the reaction occurring on the potential energy surface of the ground-state HS₂ is slow to take place.

关键词: quantum dynamics, Chebyshev real wave packet propagation, H+S₂

Abstract: Quantum dynamics calculations for the title reaction H(²S)+S₂(X³Σ_g^-)→SH(X²∏)+S(³P) are performed by using a globally accurate double many-body expansion potential energy surface [J. Phys. Chem. A 115 5274 (2011)]. The Chebyshev real wave packet propagation method is employed to obtain the dynamical information, such as reaction probability, initial state-specified integral cross section, and thermal rate constant. It is found not only that there is a reaction threshold near 0.7 eV in both reaction probabilities and integral cross section curves, but also that both the probability and cross section increase firstly and then decrease as the collision energy increases. The existence of the resonance structure in both the probability and cross section curves is ascribed to the deep potential well. The calculation of the rate constant reveals that the reaction occurring on the potential energy surface of the ground-state HS₂ is slow to take place.

Key words: quantum dynamics, Chebyshev real wave packet propagation, H+S₂

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

31.15.xv

34.50.-s (Scattering of atoms and molecules) 03.67.Lx (Quantum computation architectures and implementations)

魏巍, 高守宝, 孙兆鹏, 宋玉志, 孟庆田. A typical slow reaction H(²S)+S₂(X³Σ_g^-)→SH(X²∏)+S(³P) on a new surface：Quantum dynamics calculations[J]. , 2014, 23(7): 73101-073101.

Wei Wei (魏巍), Gao Shou-Bao (高守宝), Sun Zhao-Peng (孙兆鹏), Song Yu-Zhi (宋玉志), Meng Qing-Tian (孟庆田). A typical slow reaction H(²S)+S₂(X³Σ_g^-)→SH(X²∏)+S(³P) on a new surface：Quantum dynamics calculations[J]. Chin. Phys. B, 2014, 23(7): 73101-073101.

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A typical slow reaction H(²S)+S₂(X³Σ_g^-)→SH(X²∏)+S(³P) on a new surface：Quantum dynamics calculations

A typical slow reaction H(²S)+S₂(X³Σ_g^-)→SH(X²∏)+S(³P) on a new surface：Quantum dynamics calculations

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