A study of the parallel molecule–surface reaction HCl+surface→H⋅⋅⋅surface+Cl: A comparison between quantum mechanical and quasiclassical trajectory results

This work is devoted to the study of quantum effects as encountered in reactions of gas–solid–surface interactions. The reaction that was chosen is HCl (vi=0,1,...,4) +surface→H⋅⋅⋅surface+Cl where the HCl molecule was assumed to approach the surface while being parallel to it (i.e., γ=π/2). Results due to quantum mechanical and quasi-classical trajectory treatments were compared and sometimes large differences were encountered indicating the importance of quantum effects. The model assumed for this treatment inherently includes corrugation and part of the study was devoted to the influence of corrugation on the results.