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Analysis of the thermal parameters of the water molecule in crystalline hydrates studied by neutron diffraction
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry.
1983 (English)In: Acta Crystallographica Section B: Structural Science, ISSN 0108-7681, E-ISSN 1600-5740, Vol. B39, 703-711 p.Article in journal (Refereed) Published
Abstract [en]

A survey is given of the thermal parameters of 150 water molecules in crystalline hydrates determined by neutron diffraction. The accuracy of the thermal parameters has been examined and rigid-bond tests revealed systematic errors for approximately 25% of the molecules. Considering only the most precise and accurate studies, good agreement is obtained between vibrational amplitudes derived from diffraction and spectroscopy. The influence of the immediate environment on the vibrations of the water molecule has also been investigated. A positive correlation is found between H...O hydrogen-bond distances and librational amplitudes. The coordination geometry around the O atom is shown to influence the vibrational amplitudes of the O atom.

Place, publisher, year, edition, pages
1983. Vol. B39, 703-711 p.
Keyword [en]
General or Review, Theoretical or Mathematical/ bond lengths, hydrogen bonds, molecular libration, molecular vibration in solids, neutron diffraction examination of materials/ H bonds, thermal parameters, water molecule, crystalline hydrates, neutron diffraction, rigid-bond tests, vibrational amplitudes, hydrogen-bond distances, librational amplitudes, coordination geometry/ A6150L Crystal binding A6320 Phonons and vibrations in crystal lattices
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-228753ISI: 2180051OAI: oai:DiVA.org:uu-228753DiVA: diva2:734795
Available from: 2014-07-21 Created: 2014-07-21 Last updated: 2017-12-05

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Eriksson, AndersHermansson, Kersti

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