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2D calculation of anharmonic OH vibrations in a layered hydroxide crystal
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry, Structural Chemistry.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry, Structural Chemistry. (strukturkemi)
2008 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 129, no 6, 064502- p.Article in journal (Refereed) Published
Abstract [en]

Anharmonicvibrational frequencies for the Raman-active (A1g) and the IR-active (A2u)modes have been calculated for the LiOH crystal within aplane-wave density functional theory (DFT) framework. We find that atwo-dimensional quantum-mechanical vibrational approach, allowing for anharmonic coupling between symmetricand antisymmetric OH stretching modes, produces OH frequencies—both absolute frequenciesand gas-to-solid frequency shifts—in good agreement with experiment. Remaining errorsin the absolute frequencies are largely a consequence of theDFT model chosen. A one-dimensional normal-mode following vibrational treatment, onthe other hand, fails to reproduce both absolute anharmonic frequenciesand gas-to-solid frequency shifts.

Place, publisher, year, edition, pages
2008. Vol. 129, no 6, 064502- p.
National Category
Inorganic Chemistry
Research subject
Inorganic Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-108305DOI: 10.1063/1.2913518ISI: 000258490600037OAI: oai:DiVA.org:uu-108305DiVA: diva2:235261
Available from: 2009-09-14 Created: 2009-09-14 Last updated: 2014-07-21

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Mitev, Pavlin D.Hermansson, Kersti

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