Abstract
A periodic Hartree–Fock quantum calculation has been developed for the adsorption of small nonpolar model systems (C2H2, C2H4, O3, CO, N2, and Ar) on ice in order to determine the physical variables responsible for the large infrared frequency shifts of the surface hydroxyls. It is shown that the correlation between these shifts and the corresponding interaction energies is not quite convincing. On the contrary it appears that the frequency shifts are tightly correlated to the variation with adsorption of the local electric field along the OH bond thus demonstrating that the dangling hydroxyl frequency is largely governed by the vibrational stark effect.
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