Quantum study of oriented NO scattering from Ag(111): orientational steering and effects of surface corrugation

We present quantum calculations of oriented NO scattering from a corrugated Ag(111) surface, based on the potential energy surfaces of DePristo and Alexander [J. Chem. Phys. 94 (1991) 8454]. A time-resolved analysis of the NO-axis distribution reveals significant reorientation as the molecule reache...

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Bibliographic Details
Published in:Chemical physics 1998-11, Vol.238 (1), p.59-68
Main Authors: Lemoine, Didier, Duhoo, Thierry
Format: Article
Language:English
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Summary:We present quantum calculations of oriented NO scattering from a corrugated Ag(111) surface, based on the potential energy surfaces of DePristo and Alexander [J. Chem. Phys. 94 (1991) 8454]. A time-resolved analysis of the NO-axis distribution reveals significant reorientation as the molecule reaches the repulsive wall of the interaction, even when normal energy is 3–4 times larger than the well depth. The incoming molecule may be further focused onto highly-anisotropic impact spots because of translational steering near the surface. The fact that all molecules do not achieve the most stable configuration before striking the surface causes the dynamical stereospecificity, that is, rotational excitation is enhanced when the O end rather than the N end, is directed towards Ag(111). Comparison with the rotationally-resolved steric measurements of Geuzebroek et al. [J. Phys. Chem. 95 (1991) 8409] is made.
ISSN:0301-0104
DOI:10.1016/S0301-0104(98)00310-3