ISSN:
0020-7608
Keywords:
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Mixing of triply degenerated lowest unoccupied molecular orbitals (LUMO; t1u) and the next LUMO (NLUMO; t1g) of a neutral C60 molecule was estimated when it becomes dianionic (C602-) and trianionic (C603-) species. The electronic structure of the basic C60 was obtained by a semiempirical (INDO type) Hartree-Fock scheme and the mixing of the t1u and t1g MOs by the conventional configuration interaction (CI) method assuming Ih structural symmetry of a C60 for the sake of simplicity. The most favorable electronic states of C602- and C603- are predicted to be triplet and doublet, respectively. Furthermore, in C602-, 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.
Additional Material:
2 Ill.
Type of Medium:
Electronic Resource
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