Jahn-Teller effects in the fullerene anion C603- -: art. no. 115411

The A(3)C(60) fullerides (A=alkali metal) are of considerable interest both experimentally and theoretically. One important consideration in understanding many of the observed results is the Jahn-Teller (JT) coupling between vibrations of C-60(3-) anions and their electrons, and also of cooperative JT coupling between these anions. To understand the effects of these intermolecular and intramolecular couplings, it is necessary to have a good theoretical description of the JT effect experienced by isolated C-60(3-) anions in both unstrained and strained environments. In this paper, we will determine analytical expressions for the energies and eigenstates of an isolated (unstrained) C-60(3-) anion in terms of the JT coupling strength and the splitting between two different molecular terms. We will then look at the effect of strain as a perturbation on these states.