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...

Full description

Saved in:
Bibliographic Details
Published in:Chinese journal of chemical physics 2022-02, Vol.35 (1), p.200-206
Main Authors: Xiang, Haipan, Lu, Yunpeng, Song, Hongwei, Yang, Minghui
Format: Article
Language:English
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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
2327-2244
DOI:10.1063/1674-0068/cjcp2112278