Details

Autor(en) / Beteiligte

• Roduner, Emil
• Reid, Ivan D.

Titel

Structure and charge distribution of multiply charged C 70

Ist Teil von

• Chemical physics letters, 1994-06, Vol.223 (3), p.149-154

Ort / Verlag

Elsevier B.V

Erscheinungsjahr

1994

Link zum Volltext

Quelle

Elsevier Journal Backfiles on ScienceDirect (DFG Nationallizenzen)

Beschreibungen/Notizen

• Spin-restricted Hartree—Fock molecular orbitals calculations have been performed for C n 70 (−6 ⩽ n ⩽ + 6) at a MNDO type semi-empirical level based on the PM3 parameterization. The optimized geometries reveal interesting variations in bond lengths. The neutral molecule and the triplet states of the two ions with n = ± 4 have D 5h symmetry, the other ions have lower symmetry. Significant charge polarization results in molecular electric quadrupole moments. The consequences of structure and of charge distribution with respect to selectivity towards chemical reaction and to packing in the solid state are discussed.