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REORIENTATION OF WATER-MOLECULES IN SOLID HYDRATES - CORRELATION WITH SPECTROSCOPIC AND STRUCTURAL DATA
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry.
1991 (English)In: Journal of the Chemical Society, Faraday Transactions, ISSN 0956-5000, E-ISSN 1364-5455, Vol. 87, no 8, 1193-1200 p.Article in journal (Refereed) Published
Abstract [en]

A review is presented of experimentally known activation energies, E(a), for the 180-degrees flip motion of the H2O molecule about its two-fold axis in 30 different solid hydrates. The relationship between E(a) and other parameters characterizing a hydrogen bond is discussed. Diagrams correlating E(a) with the hydrogen-bond length, R(o ... x, stretching frequency, nu-OH, librational twist frequency, nu-tw, and deuterium quadrupole coupling constant, e2qQ/h, are presented. The dependence of these correlations on the coordination of the water molecule is discussed, and it is clear that the number of atoms coordinating the water molecule is one of the main factors determining the flip activation energy E(a). The activation energy and the librational twist frequency display a strong correlation, with an associated correlation coefficient of 0.90.

Place, publisher, year, edition, pages
1991. Vol. 87, no 8, 1193-1200 p.
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-228772DOI: 10.1039/ft9918701193ISI: A1991FJ44600024OAI: oai:DiVA.org:uu-228772DiVA: diva2:734845
Available from: 2014-07-21 Created: 2014-07-21 Last updated: 2017-12-05

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Larsson, KarinHermansson, Kersti

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