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Pressure-induced OH frequency downshift in brucite: frequency-distance and frequency-field correlations
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry, Structural Chemistry. (strukturkemi)
2008 (English)In: Journal of Physics, Conference Series, ISSN 1742-6588, E-ISSN 1742-6596, Vol. 117, 012018- p.Article in journal (Refereed) Published
Abstract [en]

The ordered Mg(OH)

the pressure range 0

for the Raman-active OH vibrational mode were calculated from potential energy curves

obtained by B3LYP and PW91 calculations with the

external pressure leads to an OH frequency downshift, in agreement with experiment, but there

are no hydrogen bonds involved. The frequency downshift depends linearly on the electric

field exerted on the OH

experiment we also find that the pressure-induced '

deviates from the well established correlation curves for hydrogen-bonded systems in the

literature; the

merits of reporting both

2 crystal structure has been optimized for different pressures in−21 GPa, within the trigonal P 3 m1 space group. Anharmonic frequenciesCRYSTAL06 program. We find that an− ions from its neighbours in the "opposite" layer. In agreement withν(OH) vs. interlayer R(O - - - O)' curveΔν/ΔR slope for high pressure conditions is much smaller. We also point out theν(OH) and Δνgas-to-solid for comparison with experiment.

Place, publisher, year, edition, pages
IOP Publishing , 2008. Vol. 117, 012018- p.
National Category
Inorganic Chemistry
Research subject
Inorganic Chemistry
URN: urn:nbn:se:uu:diva-108383DOI: 10.1088/1742-6596/117/1/012018OAI: oai:DiVA.org:uu-108383DiVA: diva2:235646

Materials Chemistry, The Ångström Laboratory, Uppsala University Box 538, S-75121 Uppsala, Sweden

Available from: 2009-09-17 Created: 2009-09-17 Last updated: 2014-07-25Bibliographically approved

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Publisher's full texthttp://www.iop.org/EJ/abstract/1742-6596/117/1/012018

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