array(2) { ["lab"]=> string(4) "1074" ["publication"]=> string(4) "8792" } Ring-polymer molecular dynamical calculations for the F + HCl → HF + Cl reaction on the ground 12A′ potential energy surface - 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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Ring-polymer molecular dynamical calculations for the F + HCl → HF + Cl reaction on the ground 12A′ potential energy surface

2016
期刊 Physical Chemistry Chemical Physics
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RPMD rate coefficients are consistent with exact QM calculations, indicating that a reliable potential energy surface is desirable to reproduce experiment.

  • 卷 18
  • 期 47
  • 页码 32031-32041
  • Royal Society of Chemistry (RSC)
  • ISSN: 1463-9076
  • DOI: 10.1039/c6cp03306g
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