Reaction of O(1D) + H2 → HO + H. A three-dimensional quantum dynamics study

Tong Peng, Dong H. Zhang, John Zhang, Reinhard Schinke

Research output: Contribution to journalArticle

Abstract

A time-dependent quantum dynamics calculation is reported for the O(1D) + H2 reaction in three dimensions. Total (final state summed) reaction probabilities, cross sections and rate constants for the title reaction are presented in this study using the potential energy surface of Schinke and Lester (SL1). Despite the presence of the deep well corresponding to the stable species of OH2, no long-lived resonances are found in quantum dynamics calculations. The present quantum study also shows that the insertion mechanism plays a major role in this reaction. The calculated cross sections are in generally good agreement with an earlier classical trajectory calculation of Schinke and Lester.

Original languageEnglish (US)
Pages (from-to)37-42
Number of pages6
JournalChemical Physics Letters
Volume248
Issue number1-2
StatePublished - Jan 5 1996

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Potential energy surfaces
Rate constants
cross sections
Trajectories
insertion
potential energy
trajectories

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics

Cite this

Reaction of O(1D) + H2 → HO + H. A three-dimensional quantum dynamics study. / Peng, Tong; Zhang, Dong H.; Zhang, John; Schinke, Reinhard.

In: Chemical Physics Letters, Vol. 248, No. 1-2, 05.01.1996, p. 37-42.

Research output: Contribution to journalArticle

Peng, Tong ; Zhang, Dong H. ; Zhang, John ; Schinke, Reinhard. / Reaction of O(1D) + H2 → HO + H. A three-dimensional quantum dynamics study. In: Chemical Physics Letters. 1996 ; Vol. 248, No. 1-2. pp. 37-42.
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