QCFF/PI VIBRATIONAL FREQUENCIES OF SOME SPHERICAL CARBON CLUSTERS

QCFF/PI calculations of the vibrational frequencies of C60, C70, and the two highest symmetry C84 carbon clusters are presented. The results should be of help in the assignment of the vibrational spectra of the newly isolated carbon clusters and possibly in determining the structure of C84. The agreement between the calculated and the experimentally available frequencies is remarkable with the largest discrepancies of 30 cm-1 for C60 and 65 cm-1 for C70. It is proposed that the QCFF/PI method be the method of choice to obtain the vibrational frequencies of fullerene molecules.