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Relative Raman Intensities in C6H6, C6D6, and C6F6: A Comparison of Different Computational Methods

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Abstract

The accuracy of various computational methods (Hartree–Fock, MP2, CCSD, CAS-SCF, and several types of DFT) for predicting relative intensities in Raman spectra for C6H6, C6D6, and C6F6 was compared. The predicted relative intensities for ν1 and ν2 were compared with relative intensities measured by an FT-Raman spectrometer. While none of these methods excelled at this prediction, Hartree–Fock with a large basis set was most successful for C6H6 and C6D6, while PW91PW91 was the most successful for C6F6.

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Authors and Affiliations

  1. A. R. Smith Department of Chemistry, Appalachian State University, Boone, NC, 28609, USA

    Stephen D. Williams, Thomas P. Gibbons & Christopher L. Kitchens

  2. Battelle Pacific Northwest National Laboratory, P.O. Box 999, Mailstop K8-88, Richland, WA, 99352, USA

    Timothy J. Johnson

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  1. Stephen D. Williams
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  2. Timothy J. Johnson
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  3. Thomas P. Gibbons
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  4. Christopher L. Kitchens
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Correspondence to Timothy J. Johnson.

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Williams, S.D., Johnson, T.J., Gibbons, T.P. et al. Relative Raman Intensities in C6H6, C6D6, and C6F6: A Comparison of Different Computational Methods. Theor Chem Acc 117, 283–290 (2007). https://doi.org/10.1007/s00214-006-0135-z

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  • DOI: https://doi.org/10.1007/s00214-006-0135-z

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