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The C 60  ions C 60  12+  and C 60  12-  are discussed comparatively on the basis of ab initio calculations. The basis set employed is of 3-21 G* quality. By analogy with the neutral molecule the geometry of the anion is icosahedral (I h ). Both I h  systems differ, however, in the bondlength alternation. In the neutral molecule the hexagon-hexagon bondlength exceeds the hexagon-pentagon value; vice versa in the anion. C 60  12+  is of C 60  12-  symmetry with a strong intermixing in the length of the two types of CC bonds. Calculated geometries, total energies and net charges are adopted to evaluate differences in the electronic structure of C 60  12+  and C 60  12- .

An ab initio Study of the C 60 Particle-Hole Pair C 60 12+ and C 60 12-