From Molecule to Cluster to Bulk - Water OH Vibrations in Different Surroundings

Hermansson, Kersti (author): Uppsala universitet,Kemiska institutionen,Uppsala universitet, Kemiska institutionen

Ojamäe, Lars (author)

(creator_code:org_t)

1992
1992
English.
In: International Journal of Quantum Chemistry. - 0020-7608 .- 1097-461X. ; 42:5, s. 1251-1270

Related links:: https://urn.kb.se/re...; show more...; https://urn.kb.se/re...; show less...

Abstract Subject headings

Vibrational spectra for the O-H stretching motion of HDO molecules in different surroundings have been calculated by quantum mechanical ab initio methods and compared with experimental spectra. The free water molecule, water chains, and ion-water clusters are discussed. Solvent effects on OH vibrations in liquid water have been calculated as well as "in-crystal" OH frequencies in some ice and ionic crystalline hydrate structures. The importance of nonadditivity effects, electron correlation (at the MP2 level), and long-range interactions for the total frequency downshift is demonstrated. It is shown that the inclusion of these effects, in conjunction with a variational quantum mechanical treatment of the anharmonic vibrational stretching motion (force constants up to the fourth order), yields vibrational frequencies in quantitative agreement with experiment for a wide range of aqueous systems.

About the subject

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