Università degli Studi di Milano   Archivio Istituzionale della Ricerca
Please use this identifier to cite or link to this item: http://hdl.handle.net/2434/206234

Title: Jahn-Teller distortions and excitation energies in C-60(n)+
Authors: MANINI, NICOLA (Last author)
Abstract: 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.
MIUR subjects: FIS/03 - Fisica della Materia
Publication date: 2003
Digital Object Identifier (DOI): 10.1016/S0065-3276(03)44018-5
Citation: Jahn-Teller distortions and excitation energies in C-60(n)+ / M. Luders, N. Manini (Advances in quantum chemistry ; 44). - In: Manifestations of vibronic coupling in chemistry and physics / [a cura di] J. R. Sabin, E. J. Brändas, A. Ceulemans, L. Chibotaru, E. Kryachko. - Berlin : Elsevier, 2003. - ISBN 0-12-034844-6. - pp. 289-304 (( Intervento presentato al 16. convegno International Jahn-Teller conference tenutosi a Leuven (Belgium) nel 2002.
ISI identifier: 000188940800018
Scopus identifier: 16844370623
Type: Book Part (author)

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