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- W2042531882 abstract "Abstract The electronic structures of dianionic (C2−60) and trianionic (C3−60) have been examined, when a neutral c60 molecule becomes C2−60 and C3−60 species. The structures are estimated taking into consideration the mixing of triply-degenerated lowest unoccupied molecular orbitals (LUMO; t1u) and the next LUMO (NLUMO; t1g) of a neutral C60 molecule. A semi-empirical (INDO-type) Hartree-Fock scheme and the mixing of the t1u and t1g MOs by the conventional configuration interaction (CI) method are applied to the examination. The molecular structures of C2−60 and C3−60 are assumed to be an Ih structural symmetry of a C60 for the sake of simplicity. The most favorable electronic structures of C2−60 and C3−60 are predicted to be triplet and doublet, respectively. Both of these results signify that C2−60 and C3−60 obey the anti-Hund rule closely related with the Jahn-Teller distortion. Furthermore, in C2−60, energy difference of this triplet state and the first excited singlet state is very close, which agrees well with the experimental observation." @default.
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- W2042531882 date "1997-11-01" @default.
- W2042531882 modified "2023-09-23" @default.
- W2042531882 title "Examination of electronic structures Of C2−60 and C3−60WITH consideration of mixing of the triply-degenerated t1u and t1g molecular orbitals of C60" @default.
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- W2042531882 doi "https://doi.org/10.1016/s0022-3697(97)00082-6" @default.
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