Many-particle effects in the calculation of ionization potentials and electron affinity of the C 60 molecule

Abstract

The vertical ionization potentials (IPs) and electron affinity (EA) of the C 60 molecule have been obtained by the Green function method on the basis of an INDO (intermediate neglect of differential overlap) Hamiltonian. Pair-relaxation effects in the cationic hole states lead to significant many-particle corrections to calculated IPs. Pure electronic relaxation itself is unimportant. Deviations from the Koopmans value are less strong for the electron attachment. Consequences of the violation of particle-hole symmetry in the distribution of the one-electron levels are discussed.