array(2) { ["lab"]=> string(4) "1074" ["publication"]=> string(4) "8820" } A nine-dimensional global potential energy surface for NH4(X2A1) and kinetics studies on the H + NH3 ↔ H2 + NH2 reaction - 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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A nine-dimensional global potential energy surface for NH4(X2A1) and kinetics studies on the H + NH3 ↔ H2 + NH2 reaction

2014
期刊 Phys. Chem. Chem. Phys.
作者 Jun Li · Hua Guo
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A nine-dimensional global potential energy surface (PES) for the NH4 system is developed from ∼105 high-level ab initio points and the hydrogen abstraction kinetics on the PES agree with experiment.

  • 卷 16
  • 期 14
  • 页码 6753-6763
  • Royal Society of Chemistry (RSC)
  • ISSN: 1463-9076
  • DOI: 10.1039/c4cp00241e
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