array(2) { ["lab"]=> string(4) "1074" ["publication"]=> string(4) "8768" } An accurate full-dimensional permutationally invariant potential energy surface for the interaction between H2O and CO - 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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An accurate full-dimensional permutationally invariant potential energy surface for the interaction between H2O and CO

2019
期刊 Physical Chemistry Chemical Physics
作者 Yang Liu · Jun Li
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The first full-dimensional accurate potential energy surface was developed for the CO + H2O system based on ca. 102 000 points calculated at the CCSD(T)-F12a/AVTZ level using a permutation invariant polynomial-neural network (PIP-NN) method.

  • 卷 21
  • 期 43
  • 页码 24101-24111
  • Royal Society of Chemistry (RSC)
  • ISSN: 1463-9076
  • DOI: 10.1039/c9cp04405a
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