Relative Raman Intensities in C6H6, C6 D6, and C6F6: A Comparison of Computed Values

Stephen D. Williams, Thomas P. Gibbons, Christopher L. Kitchens, and Timothy J. Johnson

The accuracy of various quantum chemistry methods (Hartree-Fock, MP2, ccsd, CAS-SCF, and several types of DFT) for predicting relative intensities in Raman spectra for C6H6, C6D6, and C6F6 were compared. The predicted relative intensities for the two a1g breathing modes were compared with carefully measured relative intensities. 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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