Abstract
The corrugation effect of the dynamic process of a diatomic molecule-surface interaction is investigated with theoretical methods. A modified semiempirical LEPS (London-Eyring-Polanyi-Sato) interaction potential is employed in the study. A quasiclassical trajectory study is performed to the molecule-surface scattering to examine the corrugation effect on the dissociative adsorption, the selective adsorption which includes the diffraction, the rotation, and the vibration mediated selective adsorption. Thousands of trajectories have been calculated with different effective corrugations of the potential surface to evaluate the probabilities of dissociation and adsorption and to analyse the corrugation dependence. A quantum mechanical bound state calculation and the simultaneous rotation-vibration and rotation-diffraction close-coupling calculations have been carried out to obtain the transition probabilities with various effective corrugations of the potential surface. The results have systematically shown that the effective corrugation of the molecule-surface interaction potential plays a very significant role in the surface dynamic processes stated above.
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