The Infrared and Raman Spectra of Fullerene C70. DFT Calculations and Correlation with C60
The Journal of Physical Chemistry A2002Vol. 106(9), pp. 1815–1823
Citations Over TimeTop 11% of 2002 papers
Abstract
A DFT calculation of the vibrational frequencies of the infrared and Raman intensities of C70 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 C70 vibrational frequncies is proposed. A correlation between the C70 and the C60 normal modes of vibrations is discussed.
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