The Infrared and Raman Spectra of Fullerene C₇₀. DFT Calculations and Correlation with C₆₀

Abstract

A DFT calculation of the vibrational frequencies of the infrared and Raman intensities of C 70 is reported using the B3-LYP exchange and correlation functional and the 6-31G* basis set. It's shown that a very good fit to the known infrared and Raman active modes is obtained. Using the calculated frequencies as a base guide, a full assignment of the C 70 vibrational frequncies is proposed. A correlation between the C 70 and the C 60 normal modes of vibrations is discussed.