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Mode-Specific Quantum Dynamics Study of OH+H_2S→H_2O+SH Reactiony

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成果类型:
期刊论文
作者:
Xiang, Haipan;Lu, Yunpeng;Song, Hongwei;Yang, Minghui
通讯作者:
Song, Hongwei(hwsong@wipm.ac.cn)
作者机构:
[Yang, Minghui; Song, Hongwei; Xiang, Haipan] Chinese Acad Sci, State Key Lab Magnet Resonance & Atom & Mol Phys, Innovat Acad Precis Measurement Sci & Technol, Wuhan 430071, Peoples R China.
[Xiang, Haipan] Huazhong Normal Univ, Coll Phys Sci & Technol, Wuhan 430079, Peoples R China.
[Lu, Yunpeng] Nanyang Technol Univ, Sch Phys & Math Sci, Div Chem & Biol Chem, Singapore 637371, Singapore.
[Yang, Minghui] Huazhong Univ Sci & Technol, Wuhan Natl Lab Optoelect, Wuhan 430071, Peoples R China.
通讯机构:
[Yunpeng Lu] D
[Hongwei Song] S
State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Innovation Academy for Precision Measurement Science and Technology, Chinese Academy of Sciences , Wuhan 430071, China<&wdkj&>Division of Chemistry and Biological Chemistry, School of Physical and Mathematical Sciences, Nanyang Technological University , Singapore 637371, Singapore
语种:
英文
关键词:
OH+H2S reaction;Mode specificity;Quantum dynamics;Non-Arrhenius behavior
期刊:
化学物理学报(英文版)
ISSN:
1674-0068
年:
2022
卷:
35
期:
1
页码:
200-206
基金类别:
National Natural Science Foundation of China [21973109, 21773297, 21973108, 21921004]; Ministry of Education, Singapore [RG83/20]
机构署名:
本校为其他机构
院系归属:
物理科学与技术学院
摘要:
The hydrogen abstraction reaction from H2S by OH is of key importance in understanding of the causes of acid rain, air pollution, and climate change. In this work, the reaction OH+H2S → H2O+SH is investigated on a recently developed ab initio-based globally accurate potential energy surface by the time-dependent wave packet approach under a reduced-dimensional model. This reaction behaves like a barrier-less reaction at low collision energies and like an activated reaction with a well-defined barrier at high collision energies. Exciting either...

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