In this paper we report angular distributions and time-of-Ñight spectra for the Cl+H2->HCl+H and Cl+D2->DCl+H reactions at 5.85 kcal mol-1 and 6.3 and 6.4 kcal mol-1 collision energies, respectively, obtained from high-resolution crossed molecular beam experiments. In addition, quasiclassical trajectory (QCT) and quantum mechanical (QM) dynamical calculations have been carried out for these reactions on the G3 potential energy surface (T. C. Allison et al., J. Phys. Chem., 1996, 100, 13575). Reaction probabilities, integral and di erential cross sections have been calculated using the QCT and QM methodologies, and a comparison of these results is presented. The molecular beam results have been simulated using the theoretical calculations, and theory and experiment are in reasonably good agreement.
Dynamics of the Cl+H 2 /D 2 reaction: A comparison of crossed molecular beam experiments with quasiclassical trajectory and quantum mechanical calculations
BALUCANI, Nadia;CARTECHINI, Laura;CASAVECCHIA, Piergiorgio;VOLPI, GIAN GUALBERTO;
2000
Abstract
In this paper we report angular distributions and time-of-Ñight spectra for the Cl+H2->HCl+H and Cl+D2->DCl+H reactions at 5.85 kcal mol-1 and 6.3 and 6.4 kcal mol-1 collision energies, respectively, obtained from high-resolution crossed molecular beam experiments. In addition, quasiclassical trajectory (QCT) and quantum mechanical (QM) dynamical calculations have been carried out for these reactions on the G3 potential energy surface (T. C. Allison et al., J. Phys. Chem., 1996, 100, 13575). Reaction probabilities, integral and di erential cross sections have been calculated using the QCT and QM methodologies, and a comparison of these results is presented. The molecular beam results have been simulated using the theoretical calculations, and theory and experiment are in reasonably good agreement.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
