Premium
Mixing of triply degenerated molecular orbitals in C 60 2− and C 60 3−
Author(s) -
Huang Yuanhe,
Okada Mayumi,
Fukui Kenichi,
Tanaka Kazuyoshi,
Aoki Hiroo,
Yamabe Tokio
Publication year - 1997
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1997)63:2<361::aid-qua7>3.0.co;2-u
Subject(s) - atomic orbital , singlet state , homo/lumo , mixing (physics) , chemistry , molecular orbital , excited state , atomic physics , molecule , molecular physics , triplet state , symmetry (geometry) , physics , quantum mechanics , geometry , electron , mathematics , organic chemistry
Mixing of triply degenerated lowest unoccupied molecular orbitals (LUMO; t 1 u ) and the next LUMO (NLUMO; t 1 g ) of a neutral C 60 molecule was estimated when it becomes dianionic (C 60 2− ) and trianionic (C 60 3− ) species. The electronic structure of the basic C 60 was obtained by a semiempirical (INDO type) Hartree‐Fock scheme and the mixing of the t 1 u and t 1 g MOs by the conventional configuration interaction (CI) method assuming I h structural symmetry of a C 60 for the sake of simplicity. The most favorable electronic states of C 60 2− and C 60 3− are predicted to be triplet and doublet, respectively. Furthermore, in C 60 2− , the energy difference of this triplet state and the first excited singlet state is very close, which agrees well with the experimental observation. © 1997 John Wiley & Sons, Inc.