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.
ASJC Scopus subject areas
- General Physics and Astronomy
- Physical and Theoretical Chemistry