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Anharmonic OH vibra...
Anharmonic OH vibrations in brucite: Small pressure-induced redshift in the range 0–22 GPa
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- Mitev, Pavlin D. (author)
- Uppsala universitet,Strukturkemi,strukturkemi
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- Gajewski, Grzegorz (author)
- Uppsala universitet,Strukturkemi,strukturkemi
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- Hermansson, Kersti (author)
- Uppsala universitet,Strukturkemi,strukturkemi
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(creator_code:org_t)
- 2009-11-06
- 2009
- English.
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In: American Mineralogist. - : Mineralogical Society of America. - 0003-004X .- 1945-3027. ; 94:11-12, s. 1687-1697
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.2...
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Abstract
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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.
Subject headings
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
Keyword
- Brucite
- anharmonic OH frequencies
- high pressure
- electric field
- hydrogen bonding
- Chemistry
- Kemi
- Inorganic Chemistry
- Oorganisk kemi
Publication and Content Type
- ref (subject category)
- art (subject category)
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