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Anharmonic OH vibrations in brucite: Small pressure-induced redshift in the range 0–22 GPa
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry, Structural Chemistry. (strukturkemi)
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry, Structural Chemistry. (strukturkemi)
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry, Structural Chemistry. (strukturkemi)
2009 (English)In: American Mineralogist, ISSN 0003-004X, Vol. 94, no 11-12, 1687-1697 p.Article in journal (Refereed) Published
Abstract [en]

The uncoupled anharmonic OH-stretching vibrational frequency for the layered mineral Mg(OH)2(brucite) has been calculated in the pressure range 0(DFT) calculations were performed, followed by quantum-mechanical vibrational energy calculations.The following findings emerged: (1) The calculated d with the experimental literature value [taken as the average between the Raman and IR-measured slopes for Mg(OH) much smaller than that of traditional H-bond correlation curves in the literature. (3) The main origin of the small d are pressed toward each other. (4) At high pressure, the OH with respect to the variation of the D quadrupole coupling constant is approximately –1 kHz/GPa. −22 GPa. Quantum-mechanical electronic structureν(OH)/dP slope is –4 cm–1/GPa, in agreement2]. (2) The calculated ν(OH) vs. R(O···O) correlation is linear and the slope isν/dP and dν/dR(O···O) slopes is the small electric field variation as the mineral layers− ions show some tendency to be tiltedc axis, and a larger tilt angle leads to a larger ν(OH) downshift. (5) The pressure variation of the D quadrupole coupling constant is approximately –1 kHz/GPa.

Place, publisher, year, edition, pages
2009. Vol. 94, no 11-12, 1687-1697 p.
Keyword [en]
Brucite, anharmonic OH frequencies, high pressure, electric field, hydrogen bonding
National Category
Chemical Sciences
Research subject
Inorganic Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-121094DOI: 10.2138/am.2009.3188ISI: 000272275200020OAI: oai:DiVA.org:uu-121094DiVA: diva2:304541
Available from: 2010-03-18 Created: 2010-03-18 Last updated: 2014-07-21Bibliographically approved

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Mitev, Pavlin D.Hermansson, Kersti

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