Normal vibrational analysis of the triplet excited state of C60
Abstract
The vibrational frequencies and infrared intensities for the lowest triplet excited state (T1) of the C60 molecule have been calculated using a density-functional theory. Despite the fact that the Ih to D5d structural distortion on the ground state (S0) to T1 electronic transition was not large, the calculated infrared stick spectrum of T1 is very different from that of S0. The change in the geometry and vibrational structures from S0 to T1 reflects the difference between their potentials. The difference was discussed in consideration of both the translation and rotation of the normal coordinates for T1 relative to S0.
- Publication:
-
Physical Review B
- Pub Date:
- March 2001
- DOI:
- 10.1103/PhysRevB.63.115412
- Bibcode:
- 2001PhRvB..63k5412H
- Keywords:
-
- 61.48.+c;
- 31.50.Df;
- 33.20.Ea;
- Fullerenes and fullerene-related materials;
- Potential energy surfaces for excited electronic states;
- Infrared spectra