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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