Anharmonic OH vibrations in Mg(OH)2 (brucite): Two-dimensional calculations and crystal-induced blueshift
2009 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 131, no 24, 244517- p.Article in journal (Refereed) Published
A two-dimensional quantum-mechanical vibrational model has been used to calculate the anharmonic OH vibrational frequencies in the layered Mg potential energy surface was generated by density functional theory resulting OH frequencies are upshifted gas-phase OH frequency in the DFT and pseudopotential models. The Raman-IR split is about 50 cm calculations and in experiments. We find that the be explained by a parabolalike “OH frequency versus electric field” correlation curve pertaining to an OH Mg redshifting OH2 brucite crystal. The underlyingDFT calculations. Theblueshifted by about +75 cm−1 with respect to the+120 cm−1 in experiments; the discrepancy is mainly due to inadequacies−1, both in theblueshift phenomenon in brucite can qualitatively− ion exposed to an electric field. We also find that it is primarily the neighbors within theOH2 layer that induce the blueshift while the interlayer interaction gives a smaller and contribution.
Place, publisher, year, edition, pages
American Institute of Physics , 2009. Vol. 131, no 24, 244517- p.
Research subject Inorganic Chemistry
IdentifiersURN: urn:nbn:se:uu:diva-121443DOI: 10.1063/1.3266507ISI: 000273217000047OAI: oai:DiVA.org:uu-121443DiVA: diva2:305331