ePubs

The open archive for STFC research publications

Full Record Details

Persistent URL http://purl.org/net/epubs/work/40412
Record Status Checked
Record Id 40412
Title Jahn-Teller distortions and excitation energies in C60(n+)
Contributors
Abstract 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.
Organisation CSE , CSE-BTG
Keywords
Funding Information
Related Research Object(s):
Licence Information:
Language English (EN)
Type Details URI(s) Local file(s) Year
Journal Article Adv. Quantum Chemistry 44, no. 289 (2003). 2003