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Eley-Rideal reactions of H atoms with Cl adsorbed on Au(111) : quantum and quasiclassical studie

The Eley–Rideal reactions of H atoms with Cl adsorbed on Au(111) surfaces are examined. Electronic structure calculations based on density functional theory are used to construct a model potential energy surface. Both quantum and quasiclassical methods are used to compute reaction cross sections and product state distributions. Steering of the incident H atom towards the adsorbed Cl leads to relatively large reaction cross sections of 2–3 Å2. The product HCl in this strongly exothermic reaction has over an eV of energy in vibrational motion, and a bit less than one eV each in rotation and translation.

doi:10.1063/1.1533735

Voir en ligne : J. Chem. Phys. 118, 2357–2366 (2003)