Close-Coupling Calculations of H2/Cu (001) Scattering
Simultaneous vibrational and rotational close-coupling calculations are performed to obtain the rotational excitation probabilities in H2/Cu (001) rigid surface scattering. A semiempirical LEPS potential is used for H2/Cu interaction. The rotational excitation probabilities are compared with the corresponding rigid rotor close-coupling calculations. Structures of the Feshbach type resonance appear in the energy dependence of both the elastic scattering and rotational excitation probabilities in the non-rigid rotor calculations, whereas no such structure is found in the rigid rotor case. This result is explained by the temporary adsorption of the molecule on the surface due to the lowering in the molecule-surface potential as the molecule is stretched. This calculation demonstrates the inadequacy of the rigid rotor approximation in describing the phenomenon of selective adsorption.
KeywordsIncident Energy Vibrational State Selective Adsorption Rigid Rotor Internuclear Separation
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