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Anharmonic OH vibra...
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Mitev, Pavlin D.Uppsala universitet,Strukturkemi,strukturkemi
(author)
Anharmonic OH vibrations in brucite: Small pressure-induced redshift in the range 0–22 GPa
- Article/chapterEnglish2009
Publisher, publication year, extent ...
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2009-11-06
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Mineralogical Society of America,2009
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printrdacarrier
Numbers
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LIBRIS-ID:oai:DiVA.org:uu-121094
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https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-121094URI
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https://doi.org/10.2138/am.2009.3188DOI
Supplementary language notes
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Language:English
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Summary in:English
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Subject category:ref swepub-contenttype
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Subject category:art swepub-publicationtype
Notes
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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.
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Gajewski, GrzegorzUppsala universitet,Strukturkemi,strukturkemi
(author)
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Hermansson, KerstiUppsala universitet,Strukturkemi,strukturkemi(Swepub:uu)kerstihs
(author)
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Uppsala universitetStrukturkemi
(creator_code:org_t)
Related titles
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In:American Mineralogist: Mineralogical Society of America94:11-12, s. 1687-16970003-004X1945-3027
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