Vibrational Raman Spectra of C₇₀ and C₇₀⁶⁻ Studied by Density Functional Theory

Vibrational frequencies of fullerene C 70 and fulleride C 70 6- have been calculated with density functional theory at the B3LYP/6-31G* level. Raman activities are calculated using polarizability derivatives estimated by Hartree−Fock approximation. Good agreement with experiment is achieved when the calculated vibrational frequencies are uniformly scaled by a factor of 0.98 for C 70 . Strong Raman peaks of C 70 are assigned on the basis of both frequency and intensity information. Assignment for the weak Raman peaks is proposed. The calculated vibrational frequencies and intensities of C 70 6- are presented. The intensity changes of IR and Raman peaks on going from C 70 to C 70 6- are also addressed.