Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 22, Issue 41, Pages 23657-23664Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/d0cp04120c
Keywords
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Funding
- National Natural Science Foundation of China [21973009, 21973109]
- Chongqing Municipal Natural Science Foundation [cstc2019jcyj-msxmX0087]
- China Scholarship Council (CSC)
- Alexander von Humboldt Foundation
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The reaction OH + HO2 -> H2O + O-2 is a prototype of radical-radical reactions. It plays an important role in interstellar/atmospheric chemistry and combustion, and considerable attention has thus been dedicated to its kinetics. In our previous work, we reported an accurate full-dimensional potential energy surface for the title reaction on the ground triplet electronic state. The quasi-classical trajectory (QCT) approach was employed to investigate its kinetics. Although the QCT rate coefficients were in good agreement with some experimental and theoretical results, QCT cannot account for the quantum mechanical effects, such as zero-point vibrational energy, recrossing, and tunneling, which may significantly affect the rate coefficients, particularly at low temperatures. In this work, the reduced-dimensional quantum dynamics and ring polymer molecular dynamics calculations were carried out to examine these effects and their impact on rate coefficients over the temperature range of 300-1300 K.
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