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A computational study of the molecular and crystal structure and selected physical properties of octahydridosilasequioxane, (Si2O3H2)4. II. Vibrational analysis

dc.contributor.authorSchutte, C.J.H. (Casper Jan Hendrik), 1934-2013
dc.contributor.authorPretorius, J.A.
dc.contributor.emailcasper.schutte@up.ac.zaen_US
dc.date.accessioned2012-05-29T12:25:45Z
dc.date.available2012-05-29T12:25:45Z
dc.date.issued2012
dc.description.abstractA computational study of octahydridosilasequioxane, Si8O12H8, as a free molecule and when embedded in the unit cell R-3, Z =3, showed that the point group of the free molecule is indeed Oh, but that its crystal symmetry is reduced to C3i. Since the molecular and site-group symmetries influence the vibrational structure of a molecule, a full computational vibrational analysis of the isolated molecule and when embedded in the crystal lattice, is reported here. The analysis of the free molecular spectra given here agrees with that of its experimental infra-red (IR)-spectra and allows the assignment of all the vibrational modes, while the computed phonon dispersion of the crystal confirms the assignment of the internal vibrational modes of the molecule in the crystal. The computed and experimental IR spectra as well as Raman spectra show no indication of serious vibrational intermolecular coupling owing to the presence of multiple molecules in the unit cell. This may be the result of a weak intermolecular vibrational coupling in the solid state, which may feature in the low-frequency modes.en
dc.description.librariannf2012en
dc.description.urihttp://rspa.royalsocietypublishing.org/subscriptionsen_US
dc.identifier.citationSchutte, CJH & Pretorius, JA 2012, 'A computational study of the molecular and crystal structure and selected physical properties of octahydridosilasequioxane, (Si2O3H2)4. II. Vibrational analysis', Proceedings of the Royal Society A-Mathematical Physical and Engineering Sciences, vol. 468, no. 2139, pp. 851-870.en
dc.identifier.issn1364-5021 (print)
dc.identifier.issn1471-2946 (online)
dc.identifier.other10.1098/rspa.2011.0473
dc.identifier.urihttp://hdl.handle.net/2263/18976
dc.language.isoenen_US
dc.publisherThe Royal Societyen_US
dc.rights© 2011 The Royal Societyen_US
dc.subjectOctahydridosilasequioxaneen
dc.subjectDisiloxaneen
dc.subjectDisilyl etheren
dc.subjectInfra-red spectraen
dc.subjectRaman spectraen
dc.subject.lcshSilane compoundsen
dc.titleA computational study of the molecular and crystal structure and selected physical properties of octahydridosilasequioxane, (Si2O3H2)4. II. Vibrational analysisen
dc.typePostprint Articleen

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