Abstract
The ${A}_{3}{\mathrm{C}}_{60}$ fullerides ($A\ensuremath{\equiv}\text{alkali}$ 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 ${\mathrm{C}}_{60}^{3\ensuremath{-}}$ 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 ${\mathrm{C}}_{60}^{3\ensuremath{-}}$ anions in both unstrained and strained environments. In this paper, we will determine analytical expressions for the energies and eigenstates of an isolated (unstrained) ${\mathrm{C}}_{60}^{3\ensuremath{-}}$ 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.
Published Version
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