Vibrations of the cubane molecule: inelastic neutron scattering study and theory

buir.contributor.authorÇıracı, Salim
buir.contributor.orcidÇıracı, Salim|0000-0001-8023-9860
dc.citation.epage240en_US
dc.citation.issueNumber4-Maren_US
dc.citation.spage234en_US
dc.citation.volumeNumber309en_US
dc.contributor.authorYildirim, T.en_US
dc.contributor.authorKiliç, Ç.en_US
dc.contributor.authorÇıracı, Salimen_US
dc.contributor.authorGehring, P. M.en_US
dc.contributor.authorNeumann, D. A.en_US
dc.contributor.authorEaton, P. E.en_US
dc.contributor.authorEmrick, T.en_US
dc.date.accessioned2015-07-28T11:56:50Z
dc.date.available2015-07-28T11:56:50Z
dc.date.issued1999-08-13en_US
dc.departmentDepartment of Physicsen_US
dc.description.abstractCubane (C8H8) is an immensely strained molecule whose C-C-C bond angle is 90 degrees rather than 109.5 degrees as expected for sp(3) bonding of carbon. We have measured the intramolecular vibrational spectrum of cubane using inelastic neutron scattering. The neutron data are used to test the transferability of various phenomenological potentials and tight-binding models to this highly strained molecule. Unlike these models, first-principles calculations of the INS spectrum (both energy and intensity) agree well with the experimental data.en_US
dc.identifier.doi10.1016/S0009-2614(99)00655-7en_US
dc.identifier.issn0009-2614
dc.identifier.urihttp://hdl.handle.net/11693/11091
dc.language.isoEnglishen_US
dc.publisherElsevieren_US
dc.relation.isversionofhttp://dx.doi.org/10.1016/S0009-2614(99)00655-7en_US
dc.source.titleChemical Physics Lettersen_US
dc.subjectSolid cubaneen_US
dc.subjectPhase-transitionen_US
dc.subjectForce-fielden_US
dc.subjectSpectraen_US
dc.subjectNmren_US
dc.titleVibrations of the cubane molecule: inelastic neutron scattering study and theoryen_US
dc.typeArticleen_US
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