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Title: Mode-specific quantum dynamics study of OH+H₂S → H₂O+SH reaction
Authors: Xiang, Haipan
Lu, Yunpeng
Song, Hongwei
Yang, Minghui
Keywords: Science::Chemistry
Issue Date: 2022
Source: 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.
Project: RG83/20
Journal: Chinese Journal of Chemical Physics
Abstract: 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.
ISSN: 1674-0068
DOI: 10.1063/1674-0068/cjcp2112278
Schools: School of Physical and Mathematical Sciences 
Rights: © 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.
Fulltext Permission: open
Fulltext Availability: With Fulltext
Appears in Collections:SPMS Journal Articles

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