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Six-dimensional quantum dynamics of scattering of (v=0,j=0) D2 and of (v=1,j=0) H2 from Cu(111)

We report six-dimensional quantum dynamics calculations of the dissociative scattering of molecular hydrogen from the copper(111) surface. Two potential energy surfaces are investigated and the results are compared with experiment. Our study completes the preliminary work of Somers et al. [Chem. Phys. Lett. 360, 390 (2002)] and focuses on the role of initial vibrational excitation and on isotopic effects. None of the two investigated potential energy surfaces is found satisfactory : the use of neither potential yields reaction and vibrational excitation probabilities and vibrational efficacies that are in close agreement with experiment. In addition to showing the shortcomings of existing potential energy surfaces we point out an inconsistency in the experimental fits for D2.

doi:10.1063/1.1902944

Voir en ligne : J. Chem. Phys. 122, 214709 (2005)