C60 AND ITS IONS - ELECTRONIC-STRUCTURE, IONIZATION-POTENTIALS, AND EXCITATION-ENERGIES

Ab initio restricted Hartree-Fock calculations were performed on the ground states and excited states of C60, C60+, C60-, C60(2-), and C60(3-). Icosahedral symmetry was used throughout the calculations. The photoelectron spectrum of C60 was computed by the DELTA-SCF method. Electron affinities and excitation energies were obtained. C60- was computed to be more stable than C60. C60(2-) was estimated to be more stable than C60 while C60(3-) was estimated to be higher in energy than C60.