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Article
Absolute Intensities of Raman Trace Scattering from Bicyclo-[1.1.1]-pentane
Journal of Chemical Physics
  • Richard Dawes, Missouri University of Science and Technology
  • Kathleen M. Gough
Abstract

The application of time-dependent density functional theory to hybrid functionals for the prediction of Raman intensities was investigated. The theoretical methods included self-consistent field, static and time dependent density functional theory, and coupled cluster theory. The theoretical methods predicted a large bridgehead intensity parameter, but differed widely in the actual value. The values predicted at the coupled-cluster level were found to be correct within experimental error.

Department(s)
Chemistry
Keywords and Phrases
  • Chemical bonds,
  • Conformations,
  • Distillation,
  • Electron transitions,
  • Electronic properties,
  • Hydrocarbons,
  • Hydrolysis,
  • Molecular structure,
  • Probability density function,
  • Raman scattering, Coupled cluster theory,
  • Cryodistillation,
  • Raman intensity,
  • Raman trace scattering, Molecular physics
Document Type
Article - Journal
Document Version
Citation
File Type
text
Language(s)
English
Rights
© 2004 American Institute of Physics (AIP), All rights reserved.
Publication Date
1-1-2004
Disciplines
Citation Information
Richard Dawes and Kathleen M. Gough. "Absolute Intensities of Raman Trace Scattering from Bicyclo-[1.1.1]-pentane" Journal of Chemical Physics Vol. 121 Iss. 3 (2004) p. 1278 - 1284 ISSN: 0021-9606
Available at: http://works.bepress.com/richard_dawes/33/