A THEORETICAL-STUDY OF C-60(-) - JAHN-TELLER DISTORTION, ELECTRONIC-STRUCTURE AND SPECTROSCOPY

The geometry optimization of radical anion C-60(-) has been performed by INDO series method and the D-5d symmetry structure has been obtained, It illustrate that the Jahn-Teller distortion has happened for C-60(-) definitely. It induce the sphere of original I-h symmetry C-60 to extend along the C-5 axis, the single bonds become shorter, the double bonds become longer. The extra negative charge distributes in the vicinity of the equator. On the base of this geometry, the electronic spectrum of C-60(-) has been calculated, the calculated value is in good agreement with the observation. The spectrum has been assigned theoretically and the nature of red shift has been discussed.