Theoretical models for the description of the IR frequency shifts of carbon monoxide interacting with silanol groups

Igor S Ignatyev, Tom Sundius

    Forskningsoutput: TidskriftsbidragArtikelVetenskapligPeer review


    Several theoretical models were tried to reproduce the nearly equal values of blue and red shifts of the CO vibrational frequency of surface species formed by the CO adsorption on silica and which were ascribed to (SiOHCO)-C-... and (SiOHOC)-O-... complexes. The adequacy of the theoretical methods applied was assessed on frequency shifts for the analogous complexes of CO with water and methanol. B3LYP has the advantage over MP2 in the reproduction of these shifts due to a better description of the CO dipole moment. However, B3LYP predictions for CO complexes with silanols R3SiOH (R = H,F,OH) give the 2:1 ratio of shifts, in contrast to the 1:1 ratio observed for surface species. The high red shift observed for surface species with (SiOHOC)-O-... bonding may be reproduced only in the cases when the interaction of CO with atoms imitating lattice oxygens is present. (c) 2005 Elsevier B.V. All rights reserved.
    TidskriftChemical Physics Letters
    Sidor (från-till)273-278
    Antal sidor6
    StatusPublicerad - 2005
    MoE-publikationstypA1 Tidskriftsartikel-refererad

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