Electronic structures and UV spectra of C78n(C2v)

C-78(n) were studied systematically by the INDO (Intermediate neglect differential overlap) method. It was indicated that C-2v, isomer of C-78 s more stable than (C2v)'. In C-78(n) (C-2v , C-2v'), Jahn-Teller distortion did not happen. Total energy of C-78(n) is raised by the increasing in absolute values of electric charge numbers. Based on the optimized geometries, the electronic spectra of C-78(n) were calculated for the first time, electronic transition was assigned theoretically, and the reason of the red-shift of UV bands for C-78(n) compared with that Of C-78 was discussed.