Absolute Intensities of Raman Trace Scattering from Bicyclo-[1.1.1]-pentaneJournal of Chemical Physics
AbstractThe 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.
Keywords and Phrases
- Chemical bonds,
- Electron transitions,
- Electronic properties,
- Molecular structure,
- Probability density function,
- Raman scattering, Coupled cluster theory,
- Raman intensity,
- Raman trace scattering, Molecular physics
Document TypeArticle - Journal
Rights© 2004 American Institute of Physics (AIP), All rights reserved.
Citation InformationRichard 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/