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Quasi-Classical Trajectory Dynamics Study of the Reaction OH + H[sub.2]S→H[sub.2]O + SH and Its Isotopic Variants: Comparison with Experiment

Symmetry (Basel), 2023-01, Vol.15 (2) [Peer Reviewed Journal]

COPYRIGHT 2023 MDPI AG ;ISSN: 2073-8994 ;EISSN: 2073-8994 ;DOI: 10.3390/sym15020256

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  • Title:
    Quasi-Classical Trajectory Dynamics Study of the Reaction OH + H[sub.2]S→H[sub.2]O + SH and Its Isotopic Variants: Comparison with Experiment
  • Author: Tu, Zhao ; Li, Jiaqi ; Wang, Yan ; Song, Hongwei
  • Subjects: Analysis ; Computer software industry
  • Is Part Of: Symmetry (Basel), 2023-01, Vol.15 (2)
  • Description: The hydrogen abstraction reaction OH + H[sub.2]S→H[sub.2]O + SH plays an important role in acid rain formation, air pollution and climate change. In this work, the product energy disposals of the reaction and its isotopic variants OD + H[sub.2]S and OD + D[sub.2]S are calculated on a new ab-initio-based ground electronic state potential energy surface (PES) using the quasi-classical trajectory method. The PES is developed by fitting a total of 72,113 points calculated at the level of UCCSD(T)-F12a/aug-cc-pVTZ and using the fundamental invariant-neural network method, resulting in a total RMSE of 4.14 meV. The product H[sub.2]O formed in the OH + H[sub.2]S reaction at 298 K is found to be largely populated in the first overtone states of its symmetric and asymmetric stretching modes, while the vibrational distributions of the products HOD and D[sub.2]O in the isotopically substituted reactions are visibly different. The computed product vibrational state distributions agree reasonably well with experimental results and are rationalized by the sudden vector projection model.
  • Publisher: MDPI AG
  • Language: English
  • Identifier: ISSN: 2073-8994
    EISSN: 2073-8994
    DOI: 10.3390/sym15020256
  • Source: GFMER Free Medical Journals
    ROAD: Directory of Open Access Scholarly Resources
    ProQuest Central
    DOAJ Directory of Open Access Journals
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