Six-dimensional quantum dynamics of (v=0,j=0)D2 and of (v=1,j=0)H2 scattering from Cu111.
We report six-dimensional quantum dynamics calculations of the dissociative scattering of molecular hydrogen from the copper111 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.
Laboratoire de Physique des Lasers, Atomes et Molécules, UMR CNRS 8523, Centre d'Etudes et de Recherches Lasers et Applications, Université de Lille 1, Bâtiment P5, 59655 Villeneuve d'Ascq Cedex, France. nave@phlam.univ-lille1.fr
Sven
S
Nave
Didier
D
Lemoine
Mark F
MF
Somers
Sikke M
SM
Kingma
Geert-Jan
GJ
Kroes