Anharmonic OH vibrations in brucite: Small pressure-induced redshift in the range 0–22 GPa

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.

Gajewski, GrzegorzUppsala universitet,Strukturkemi,strukturkemi (author)
Hermansson, KerstiUppsala universitet,Strukturkemi,strukturkemi(Swepub:uu)kerstihs (author)
Uppsala universitetStrukturkemi (creator_code:org_t)

In:American Mineralogist: Mineralogical Society of America94:11-12, s. 1687-16970003-004X1945-3027

By the author/editor: Mitev, Pavlin D.; Gajewski, Grzego ...; Hermansson, Kers ...

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