Issue 11, 2000

Time-dependent wavepacket study for O(1D) + HCl ([italic v (to differentiate from Times ital nu)]0 = 0, j0 = 0) reaction

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.

Article information

Article type
Paper
Submitted
01 Mar 2000
Accepted
03 Apr 2000
First published
11 May 2000

Phys. Chem. Chem. Phys., 2000,2, 2529-2534

Time-dependent wavepacket study for O(1D) + HCl ([italic v (to differentiate from Times ital nu)]0 = 0, j0 = 0) reaction

S. Y. Lin, K. L. Han and J. Z. H. Zhang, Phys. Chem. Chem. Phys., 2000, 2, 2529 DOI: 10.1039/B001674H

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