Anharmonic OH vibrations in brucite: Small pressure-induced redshift in the range 0–22 GPa
2009 (English)In: American Mineralogist, ISSN 0003-004X, Vol. 94, no 11-12, 1687-1697 p.Article in journal (Refereed) Published
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.
Brucite, anharmonic OH frequencies, high pressure, electric field, hydrogen bonding
Research subject Inorganic Chemistry
IdentifiersURN: urn:nbn:se:uu:diva-121094DOI: 10.2138/am.2009.3188ISI: 000272275200020OAI: oai:DiVA.org:uu-121094DiVA: diva2:304541