Dynamics of the Cl+H-2/D-2 reaction: a comparison of crossed molecular beam experiments with quasiclassical trajectory and quantum mechanical calculations

In this paper we report angular distributions and time-of-flight spectra fo r the Cl + H-2 --> HCl + H and Cl + D-2 --> DCl + D reactions at 5.85 kcal mol(-1) and 6.3 and 6.4 kcal mol(-1) collision energies, respectively, obta ined from high-resolution crossed molecular beam experiments. In addition, quasiclassical trajectory (QCT) and quantum mechanical (QM) dynamical calcu lations have been carried out for these reactions on the G3 potential energ y surface (T. C. Allison et al., J. Phys. Chem., 1996, 100, 13575). Reactio n probabilities, integral and differential cross sections have been calcula ted using the QCT and QM methodologies, and a comparison of these results i s presented. The molecular beam results have been simulated using the theor etical calculations, and theory and experiment are in reasonably good agree ment.