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Anharmonic OH vibrations in brucite: Small pressure-induced redshift in the range 0–22 GPa
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Pavlin D. Mitev
Published/Copyright:
April 1, 2015
Abstract
The uncoupled anharmonic OH-stretching vibrational frequency for the layered mineral Mg(OH)2 (brucite) has been calculated in the pressure range 0−22 GPa. Quantum-mechanical electronic structure (DFT) calculations were performed, followed by quantum-mechanical vibrational energy calculations. The following findings emerged: (1) The calculated dν(OH)/dP slope is -4 cm-1/GPa, in agreement with the experimental literature value [taken as the average between the Raman and IR-measured slopes for Mg(OH)2]. (2) The calculated ν(OH) vs. R(O···O) correlation is linear and the slope is much smaller than that of traditional H-bond correlation curves in the literature. (3) The main origin of the small dν/dP and dν/dR(O···O) slopes is the small electric field variation as the mineral layers are pressed toward each other. (4) At high pressure, the OH− ions show some tendency to be tilted with respect to the c 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
Keywords: Brucite; anharmonic OH frequencies; high pressure; electric field; hydrogen bonding; correlation curve; hydrous mineral
Received: 2008-12-23
Accepted: 2009-7-8
Published Online: 2015-4-1
Published in Print: 2009-11-1
© 2015 by Walter de Gruyter Berlin/Boston
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Keywords for this article
Brucite;
anharmonic OH frequencies;
high pressure;
electric field;
hydrogen bonding;
correlation curve;
hydrous mineral
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- Effect of SiO2, total FeO, Fe3+/Fe2+, and alkali elements in basaltic glasses on mid-infrared
- Influence of cation size on the low-temperature heat capacity of alkaline earth metasilicate glasses
- The high-pressure–high-temperature behavior of bassanite
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