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

摘要

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.