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From Molecule to Cluster to Bulk - Water OH Vibrations in Different Surroundings
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry.
1992 (English)In: International Journal of Quantum Chemistry, ISSN 0020-7608, E-ISSN 1097-461X, Vol. 42, no 5, 1251-1270 p.Article, review/survey (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
1992. Vol. 42, no 5, 1251-1270 p.
National Category
Chemical Sciences
URN: urn:nbn:se:uu:diva-228779ISI: A1992HP60500010OAI: oai:DiVA.org:uu-228779DiVA: diva2:734864
Available from: 2014-07-21 Created: 2014-07-21 Last updated: 2014-09-09Bibliographically approved

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