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NONADDITIVITY OF OH FREQUENCY-SHIFTS IN ION WATER-SYSTEMS
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry.
1995 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 233, no 4, 371-375 p.Article in journal (Refereed) Published
Abstract [en]

The intramolecular OH stretching frequency shift observed for water on formation of 'cation-water...H-bond acceptor' complexes is highly non additive. The uncoupled OH frequency shift has been calculated by ab initio methods for q(+)-OH2 and OH2...q(-) complexes of different geometries and for a series of Mg2+.(H2O)(n)...(H2O)(m) complexes, and we argue that the non-additivity (cooperativity) of the frequency shifts is largely a consequence of the parabolic shape of the frequency versus electric field curves.

Place, publisher, year, edition, pages
1995. Vol. 233, no 4, 371-375 p.
National Category
Chemical Sciences
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URN: urn:nbn:se:uu:diva-228996DOI: 10.1016/0009-2614(94)01457-7ISI: A1995QG95200007OAI: oai:DiVA.org:uu-228996DiVA: diva2:735339
Available from: 2014-07-25 Created: 2014-07-25 Last updated: 2017-12-05

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HERMANSSON, KERSTI

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