THE JAHN-TELLER DISTORTION AND SPECTROSCOPIC PROPERTY OF C-60(2-)-SINGLETS

The geometry optimizations of C-60(2-) singlets have been performed by using the method of INDO series, and three different kinds of symmetry D-5d, D-3d and D-2h of C-60(2-) have been abtained. These illustrate that the Jahn-Teller distortions have happened for C-60(2-) singlets, There are 4 kinds of different atoms and 7 kinds of bonds in C-60(2-) (D-5d); 6 kinds of different atoms and 10 kinds of bonds in C-60(2-) (D-3d) as well as 9 kinds of different atoms and 15 kinds of bonds in C-60(2-) (D-2h) The extra negative charges are distributed near the equator mostly, On the basis of these geometries, the electronic spectra of C-60(2-) have been calculated, it is shown that the ground state of C-60(2-) shound be triplet.