array(2) { ["lab"]=> string(4) "1074" ["publication"]=> string(4) "8773" } Anomalous kinetics of the reaction between OH and HO2 on an accurate triplet state potential energy surface - Molecular Reaction Dynamics by Theory | LabXing

Molecular Reaction Dynamics by Theory

简介 Dynamics/Spectroscopy/Kinetics/Mechanisms

大学 重庆大学 / 化学化工学院
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Anomalous kinetics of the reaction between OH and HO2 on an accurate triplet state potential energy surface

2019
期刊 Physical Chemistry Chemical Physics
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The quasi-classical trajectory predicts the rate coefficient of the OH + HO2 → H2O + O2 reaction based on a full dimensional accurate PIP-NN PES, which is fit to 108 000 points calculated at the CCSD(T)-F12a/AVTZ level.

  • 卷 21
  • 期 23
  • 页码 12667-12675
  • Royal Society of Chemistry (RSC)
  • ISSN: 1463-9076
  • DOI: 10.1039/c9cp01553a
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