Pressure-induced OH frequency downshift in brucite: frequency-distance and frequency-field correlations
2008 (English)In: Journal of Physics, Conference Series, ISSN 1742-6588, E-ISSN 1742-6596, Vol. 117, 012018- p.Article in journal (Refereed) Published
The ordered Mg(OH)
the pressure range 0
for the Raman-active OH vibrational mode were calculated from potential energy curves
obtained by B3LYP and PW91 calculations with the
external pressure leads to an OH frequency downshift, in agreement with experiment, but there
are no hydrogen bonds involved. The frequency downshift depends linearly on the electric
field exerted on the OH
experiment we also find that the pressure-induced '
deviates from the well established correlation curves for hydrogen-bonded systems in the
merits of reporting both
2 crystal structure has been optimized for different pressures in−21 GPa, within the trigonal P 3 m1 space group. Anharmonic frequenciesCRYSTAL06 program. We find that an− ions from its neighbours in the "opposite" layer. In agreement withν(OH) vs. interlayer R(O - - - O)' curveΔν/ΔR slope for high pressure conditions is much smaller. We also point out theν(OH) and Δνgas-to-solid for comparison with experiment.
Place, publisher, year, edition, pages
IOP Publishing , 2008. Vol. 117, 012018- p.
Research subject Inorganic Chemistry
IdentifiersURN: urn:nbn:se:uu:diva-108383DOI: 10.1088/1742-6596/117/1/012018OAI: oai:DiVA.org:uu-108383DiVA: diva2:235646
Materials Chemistry, The Ångström Laboratory, Uppsala University Box 538, S-75121 Uppsala, Sweden2009-09-172009-09-172014-07-25Bibliographically approved