화학공학소재연구정보센터
Molecular Crystals and Liquid Crystals, Vol.426, 89-96, 2005
Jahn-Teller instability of correlated C-60 anions
The results of calculations on static Jahn-Teller ground state splittings inicosahedral C-60(N-)(N = 1,..., 4) fullerene anions with different types of electron-electron, interaction are presented. Multielectron. states of anions are determined within a quasy-pi-electronic model configuration interaction (CI) method for two active spaces of t(1u) and t(1u) + 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.