Time-dependent wavepacket study for O(1D) + HCl(v0 = 0,j0 = 0) reaction

Shi Ying Lin, Ke Li Han, John Z.H. Zhang

Research output: Contribution to journalArticle

Abstract

Accurate time-dependent wavepacket calculation for the O(1D) + HCl reaction is carried out employing the BLRS potential energy surface (R. Schinke, J. Chem. Phys., 1984, 80, 5510). Total reaction probabilities from the initial ground ro-vibrational state are calculated for various values of total angular momentum J. From both the energy- and time-dependence of the calculated reaction probabilities, we conclude that the reaction proceeds largely through a direct mechanism, with fractions of them going through long-lived resonances. The calculated cross sections are quite close to results of quasiclassical trajectory calculations and the rate constants are in excellent agreement with experimental measurements.

Original languageEnglish (US)
Pages (from-to)2529-2534
Number of pages6
JournalPhysical Chemistry Chemical Physics
Volume2
Issue number11
DOIs
StatePublished - Jun 1 2000

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ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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