Based on previously computed parameters for the electron–phonon couplings and the Coulomb exchange, we compute and classify the static Jahn–Teller (JT) distortions, i.e., the minima of the lowest adiabatic potential energy surface, of C60n+, 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 JT minima: these nonadiabatic corrections are so large that for 4≤n≤6 states of different spin symmetry turn lower than the high-spin adiabatic ground state.
|Titolo:||Jahn-Teller distortions and excitation energies in C-60(n)+|
|Autori interni:||MANINI, NICOLA (Ultimo)|
|Settore Scientifico Disciplinare:||Settore FIS/03 - Fisica della Materia|
|Data di pubblicazione:||2003|
|Digital Object Identifier (DOI):||10.1016/S0065-3276(03)44018-5|
|Tipologia:||Book Part (author)|
|Appare nelle tipologie:||03 - Contributo in volume|