Mode-specific quantum dynamics study of OH+H₂S → H₂O+SH reaction
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 t...
| Main Authors: | , , , |
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| Other Authors: | |
| Format: | Journal Article |
| Language: | English |
| Published: |
2022
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| Online Access: | https://hdl.handle.net/10356/161479 |
| _version_ | 1826127404162088960 |
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| author | Xiang, Haipan Lu, Yunpeng Song, Hongwei Yang, Minghui |
| author2 | School of Physical and Mathematical Sciences |
| author_facet | School of Physical and Mathematical Sciences Xiang, Haipan Lu, Yunpeng Song, Hongwei Yang, Minghui |
| author_sort | Xiang, Haipan |
| collection | NTU |
| description | 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 the symmetric or antisymmetric stretching mode of the molecule H2S enhances the reactivity more than exciting the bending mode, which is rationalized by the coupling strength of each normal mode with the reaction coordinate. In addition, the modespecific rate constant shows a remarkable non-Arrhenius temperature dependence. |
| first_indexed | 2024-10-01T07:08:00Z |
| format | Journal Article |
| id | ntu-10356/161479 |
| institution | Nanyang Technological University |
| language | English |
| last_indexed | 2024-10-01T07:08:00Z |
| publishDate | 2022 |
| record_format | dspace |
| spelling | ntu-10356/1614792023-02-28T20:05:32Z Mode-specific quantum dynamics study of OH+H₂S → H₂O+SH reaction Xiang, Haipan Lu, Yunpeng Song, Hongwei Yang, Minghui School of Physical and Mathematical Sciences Science::Chemistry Mode Specificity Quantum Dynamics 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 the symmetric or antisymmetric stretching mode of the molecule H2S enhances the reactivity more than exciting the bending mode, which is rationalized by the coupling strength of each normal mode with the reaction coordinate. In addition, the modespecific rate constant shows a remarkable non-Arrhenius temperature dependence. Ministry of Education (MOE) Published version This work was supported by the National Natural Science Foundation of China (No.21973109 to Hongwei Song, No.21773297, No.21973108, and No.21921004 to Minghui Yang) and the Ministry of Education, Singapore, under its Academic Research Fund Tier 1 (RG83/20) to Yunpeng Lu. 2022-09-05T07:34:15Z 2022-09-05T07:34:15Z 2022 Journal Article Xiang, H., Lu, Y., Song, H. & Yang, M. (2022). Mode-specific quantum dynamics study of OH+H₂S → H₂O+SH reaction. Chinese Journal of Chemical Physics, 35(1), 200-206. https://dx.doi.org/10.1063/1674-0068/cjcp2112278 1674-0068 https://hdl.handle.net/10356/161479 10.1063/1674-0068/cjcp2112278 2-s2.0-85127857330 1 35 200 206 en RG83/20 Chinese Journal of Chemical Physics © 2022 Chinese Physical Society. All rights reserved. This paper was published by American Institute of Physics in Chinese Journal of Chemical Physics and is made available with permission of Chinese Physical Society. application/pdf |
| spellingShingle | Science::Chemistry Mode Specificity Quantum Dynamics Xiang, Haipan Lu, Yunpeng Song, Hongwei Yang, Minghui Mode-specific quantum dynamics study of OH+H₂S → H₂O+SH reaction |
| title | Mode-specific quantum dynamics study of OH+H₂S → H₂O+SH reaction |
| title_full | Mode-specific quantum dynamics study of OH+H₂S → H₂O+SH reaction |
| title_fullStr | Mode-specific quantum dynamics study of OH+H₂S → H₂O+SH reaction |
| title_full_unstemmed | Mode-specific quantum dynamics study of OH+H₂S → H₂O+SH reaction |
| title_short | Mode-specific quantum dynamics study of OH+H₂S → H₂O+SH reaction |
| title_sort | mode specific quantum dynamics study of oh h₂s h₂o sh reaction |
| topic | Science::Chemistry Mode Specificity Quantum Dynamics |
| url | https://hdl.handle.net/10356/161479 |
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