2D calculation of anharmonic OH vibrations in a layered hydroxide crystal
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
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.
Research subject Inorganic Chemistry
IdentifiersURN: urn:nbn:se:uu:diva-108305DOI: 10.1063/1.2913518ISI: 000258490600037OAI: oai:DiVA.org:uu-108305DiVA: diva2:235261