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

Shi Ying Lin, Ke Li Han, John 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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Potential energy surfaces
Angular momentum
Rate constants
Trajectories
vibrational states
time dependence
angular momentum
potential energy
trajectories
cross sections
energy

ASJC Scopus subject areas

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

Cite this

Time-dependent wavepacket study for O(1D) + HCl(v0 = 0,j0 = 0) reaction. / Lin, Shi Ying; Han, Ke Li; Zhang, John.

In: Physical Chemistry Chemical Physics, Vol. 2, No. 11, 01.06.2000, p. 2529-2534.

Research output: Contribution to journalArticle

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