Jahn-Teller distorted excited states of C60

The geometrical and electronic structure of various excited states of the C60 molecule is determined by a semi-empirical extended Hubbard model. The Jahn-Teller distortions are found to be small in terms of bond length changes (max. 0.02 A). Triplet excited states of symmetries D5d and D2h have been found to be 0.089 eV and 0.040 eV below the icosahedral state. Other symmetries as D3d can also be located but they are of higher energies. The triplet ground state in solution is predicted to have D5d symmetry, while the D2h state is likely the lowest triplet in the solid phase. (orig.)