We report a fully quantum analysis of the impact-site dependence of oriented NO collisions with Ag(111). Our simulations are based upon the recent corrected effective-medium potential-energy surfaces of DePristo and Alexander. The main finding is the huge influence of the impact site on both the NO rotational distributions and the steric effect. The global steric effect is found to vary from -8% (centre site) to +42% (atop site). Yet, calculations with the site-averaged potential surfaces yield a residual steric effect (+8%) in good agreement with the experimental observations of Kleyn, Stolte and co-workers. However, it does not match the site average of the steric results (+19%). This suggests that the detailed topology of the surface should be considered in interpreting the experimental orientation effects and that models based on flat surfaces may be inadequate.
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Pouilly et al. (1994) studied this question.
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