array(2) { ["lab"]=> string(4) "1074" ["publication"]=> string(4) "8786" } Quasi-classical trajectory studies on the full-dimensional accurate potential energy surface for the OH + H2O = H2O + OH reaction - Molecular Reaction Dynamics by Theory | LabXing

Molecular Reaction Dynamics by Theory

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大学 重庆大学 / 化学化工学院
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Quasi-classical trajectory studies on the full-dimensional accurate potential energy surface for the OH + H2O = H2O + OH reaction

2017
期刊 Physical Chemistry Chemical Physics
作者 Mengna Bai · Dandan Lu · Jun Li
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The first accurate PES for the OH + H2O reaction is developed by using the permutation invariant polynomial-neural network method to fit ∼48 000 CCSD(T)-F12a/AVTZ calculated points.

  • 卷 19
  • 期 27
  • 页码 17718-17725
  • Royal Society of Chemistry (RSC)
  • ISSN: 1463-9076
  • DOI: 10.1039/c7cp02656k
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