TY - JOUR
T1 - Mutiplet structures of C60 ions
AU - Saito, R.
AU - Dresselhaus, G.
AU - Dresselhaus, M. S.
N1 - Funding Information:
We gratefully acknowledge support for this work by Casio Science Promotion Foundation (RS) and NSF Grant No. DMR-92-01878 (CD and MSD). One of the authors (RS) thanks Professor K. Tanaka for discussion and for sending his preprint prior to publication.
PY - 1993/7/23
Y1 - 1993/7/23
N2 - The multiplet structures of C60 ions are calculated by the semi-empirical procedure, MOPAC, using the calculation library. Configurational interaction calculations within the valence orbitals show that the ground states for Cn- ions (0≤n≤5) are consistent with group theory which predicts that the symmetry breaking will be caused by the addition of electrons. The energy difference between the high spin states and low spin states in the multiplet is very small, suggesting that the electron-electron interaction is comparable to the charge transfer energy in a molecule.
AB - The multiplet structures of C60 ions are calculated by the semi-empirical procedure, MOPAC, using the calculation library. Configurational interaction calculations within the valence orbitals show that the ground states for Cn- ions (0≤n≤5) are consistent with group theory which predicts that the symmetry breaking will be caused by the addition of electrons. The energy difference between the high spin states and low spin states in the multiplet is very small, suggesting that the electron-electron interaction is comparable to the charge transfer energy in a molecule.
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U2 - 10.1016/0009-2614(93)89117-Z
DO - 10.1016/0009-2614(93)89117-Z
M3 - Article
AN - SCOPUS:0000871608
SN - 0009-2614
VL - 210
SP - 159
EP - 164
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-3
ER -