In order to determine which models can best emulate Raman spectra, the accuracy of various computational methods (Hartee-Fock, MP2, CCSD, CAS-SCF, and several types of DFT) for predicting relative intensities in the Raman spectra of C6H6, C6D6, and C6F6 were compared. In particular, the predicted relative intensities for v1 and v2 were compared with relative intensities measured by an FT-Raman spectrometer. While none of these methods excelled at this prediction, Hartee-Fock with a large basis set was most successful for C6H6, and C6D6, while PW91PW91 with the aug-cc-pVTZ basis set was most successful for C6F6.
Revised: August 6, 2010 |
Published: February 1, 2007
Citation
Williams S.D., T.J. Johnson, T. Gibbons, and C.L. Kitchens. 2007.Relative Raman Intensities in C6H6, C6D6, and C6F6: A Comparison of Different Computational Methods.Theoretical Chemistry Accounts 117, no. 2:283-290.PNNL-SA-46036.