Examination of electronic structures of C~2_60- and C~3-_60 with consideration of mixing of the triply-degenerated t_1u AND t_1g molecular orbitals of C_60

摘要

The electronic structures of dianionic (C~2-_60) and trianionic (C~3-_60) have been examined, when a neutral C_60 molecule becomes C~2-_60 and C~3-_60 species. The structures are estimated taking into consideration the mixing of Triply-degenerated lowest unoccupied molecular orbitals (LUMO; t_1u) and the next LUMO (NLUMO; t_1g) of a Neutral C_60 molecule. A semi-empirical (INDO-type) Hartree-Fock scheme and the mixing of the t_1u and t_g) of a By the conventional configuration interaction (CI) method are applied to the examination.