Normal vibrational analysis of the triplet excited state of C-60 - art. no. 115412

The vibrational frequencies and infrared intensities for the lowest triplet excited state (T-1) of the C-60 molecule have been calculated using a dens ity-functional theory. Despite the fact that the I-h to D-5d structural dis tortion on the ground state (S-0) to T-1 electronic transition was not larg e, the calculated infrared stick spectrum of T-1 is very different from tha t of S-0. The change in the geometry and vibrational structures from S-0 to T-1 reflects the difference between their potentials. The difference was d iscussed in consideration of both the translation and rotation of the norma l coordinates for T-1 relative to S-0.