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

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Molecular Reaction Dynamics by Theory

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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

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