TY - JOUR
T1 - Dynamics of the Cl + H2/D2 reaction
T2 - A comparison of crossed molecular beam experiments with quasiclassical trajectory and quantum mechanical calculations
AU - Alagia, Michele
AU - Balucani, Nadia
AU - Cartechini, Laura
AU - Casavecchia, Piergiorgio
AU - Volpi, Gian Gualberto
AU - Aoiz, F. Javier
AU - Bañares, Luis
AU - Allison, Thomas C.
AU - Mielke, Steven L.
AU - Truhlar, Donald G.
PY - 2000/2/15
Y1 - 2000/2/15
N2 - In this paper we report angular distributions and time-of-flight spectra for the Cl + H2 → HCl + H and Cl + D2 → DCl + D 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 differential 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.
AB - In this paper we report angular distributions and time-of-flight spectra for the Cl + H2 → HCl + H and Cl + D2 → DCl + D 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 differential 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.
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U2 - 10.1039/a908829f
DO - 10.1039/a908829f
M3 - Article
AN - SCOPUS:0034652602
SN - 1463-9076
VL - 2
SP - 599
EP - 612
JO - Physical Chemistry Chemical Physics
JF - Physical Chemistry Chemical Physics
IS - 4
ER -