Prediction of the fundamental vibrational frequencies for C60 by local density functional theory

The harmonic vibrational frequencies of C{sub 60} have been calculated at the local density functional level by using analytic second derivatives. The calculated values for the observed infrared and Raman transitions are in good agreement with the experimental values and suggest that there are a number of misassigned bands based on thick film infrared and Raman measurements. The calculated transitions have been used to provide tentative assignments to the peaks observed by inelastic neutron scattering and high-resolution electron-energy-loss spectroscopy. 31 refs., 4 tabs.