Jahn–Teller Instability of Correlated C₆₀ Anions

Abstract

The results of calculations on static Jahn-Teller ground state splittings inicosahedral C NÀ 60 ðN ¼ 1; . . . ; 4Þ fullerene anions with different types of electron-electron interaction are presented. Multielectron states of anions are determined within a quasy-p-electronic model configuration interaction (CI) method for two active spaces of t 1u and t 1u þ t 1g molecular orbitals. Electron-lattice interaction is taken into account over a linear dependence of the neighbor site resonance integrals on the correspondent length change. The results show that, in opposition to the case of short-range electron repulsion, long-range electron correlation can significantly change the features of the Jahn-Teller splitting.