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- W2035938752 abstract "The adsorption of CO molecules at the MgO(001) surface is investigated by the LCGTO-LDF cluster method for the low-coverage limit as well as for a monolayer coverage. A static adsorbate-adsorbate contribution to the partial red shift of the C–O vibrational frequency with increasing surface coverage is calculated in agreement with experiment. This red shift is related to a small adsorbate-to-substrate σ charge transfer which modifies the electrostatic field on the surface and thus is a “solvent” effect. No transmission of the donated charge through the substrate is found. Both the low-coverage and the monolayer models predict an approximate doubling of the C–O vibrational intensity as compared to free CO. This intensity enhancement derives to a large extent from a change of the π component of the CO dynamical dipole moment due to a Pauli repulsion between the adsorbate and the nearest-neighbour surface anions." @default.
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- W2035938752 date "1992-11-01" @default.
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- W2035938752 title "Lateral Interaction between Adsorbates at Ionic Surfaces: Theoretical Investigation of the CO Vibrational Frequency Shift at MgO(001)" @default.
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- W2035938752 doi "https://doi.org/10.1002/bbpc.19920961136" @default.
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