THE STRUCTURES AND SPECTRA OF C-60(2-) SI NGLET AND TRIPLET

The geometry optimization of C-60(2-) singlet and triplet have been pe rformed by INDO series methods and the D-2h symmetry structures have b een obtained. It illustrates that the Jahn-Teller distortions have hap pened for C-60(2-) singlet and triplet definitely. It induces the doub le bonds become longer, 15 kinds of bonds and 9 kinds of different ato ms have been formed. The extra negative charges distribute near the eq uator mostly, On the base of the geometries, the electronic spectra of C-60(2-), have been calculated which is in agreement with the experim ental value. The spectra have been assigned theoretically and the natu re of red shift has been discussed.