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

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      Author
      Yildirim, T.
      Kiliç, Ç.
      Çıracı, Salim
      Gehring, P. M.
      Neumann, D. A.
      Eaton, P. E.
      Emrick, T.
      Date
      1999-08-13
      Source Title
      Chemical Physics Letters
      Print ISSN
      0009-2614
      Publisher
      Elsevier
      Volume
      309
      Issue
      4-Mar
      Pages
      234 - 240
      Language
      English
      Type
      Article
      Item Usage Stats
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      Abstract
      Cubane (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.
      Keywords
      Solid cubane
      Phase-transition
      Force-field
      Spectra
      Nmr
      Permalink
      http://hdl.handle.net/11693/11091
      Published Version (Please cite this version)
      http://dx.doi.org/10.1016/S0009-2614(99)00655-7
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      • Department of Physics 2299
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