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

Accurate time-dependent wavepacket calculation for the O(D-1)+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 ang ular momentum J. From both the energy- and time-dependence of the calculate d reaction probabilities, we conclude that the reaction proceeds largely th rough a direct mechanism, with fractions of them going through long-lived r esonances. The calculated cross sections are quite close to results of quas iclassical trajectory calculations and the rate constants are in excellent agreement with experimental measurements.