Jahn-Teller distortions and excitation energies in C60(n+)

Details Jahn-Teller distortions and excitation energies in C60(n+) Jahn-Teller distortions and excitation energies in C60(n+)

2002-11-18

arxiv.org/abs/cond-mat/0211375v2

Adv. Quantum Chemistry 44, 289 (2003)

Physics

Condensed Matter

Strongly Correlated Electrons

19 pages, proceedings of the XVI Jahn-Teller Conference - Leuven (Be), 26/8 - 1/9 2002

Scientific paper

Based on previously computed parameters for the electron-phonon couplings and the Coulomb exchange, we compute and classify the static Jahn-Teller distortions, i.e. the minima of the lowest adiabatic potential energy surface, of C60(n+), for all values of charge 1 <= n <= 9 and spin. We compute the intra-band electronic excitation energies in the different optimal geometries in the sudden approximation, and find a spread of the electronic states of roughly 1 eV. We also obtain the leading vibronic quantum corrections to the ground-state energy, equal to zero-point energy lowering due to the softening of the phonons at the adiabatic Jahn-Teller minima: these non-adiabatic corrections are so large that for 4 <= n <= 6 states of different spin symmetry turn lower than the high-spin adiabatic ground state.

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