The multiplet structures of C60 ions are calculated by the semi-empirical procedure, MOPAC, using the calculation library. Configurational interaction calculations within the valence orbitals show that the ground states for Cn- ions (0≤n≤5) are consistent with group theory which predicts that the symmetry breaking will be caused by the addition of electrons. The energy difference between the high spin states and low spin states in the multiplet is very small, suggesting that the electron-electron interaction is comparable to the charge transfer energy in a molecule.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry