Theoretical Studies on Electronic Structures and Spectra for C_(80)~n (D_(5d),C_(2v)) Singlet

摘要

The Jahn-Teller distortion of C_(80)~n (D_(5d),C_(2v)) singlet was studied by ZINDO method. C_(80)(D_(5d)) is more stable than C_(80)(C_(2v)), which agrees with the experimental results. Jahn-Teller distortion happens in some ions for the C_(80)~n (D_(5d)) singlet. Total energy of C_(80)~n singlet is affected by the increase of electric charges. Electronic spectra of C_(80)~n singlet were calculated and the reasons for the red-shift of UV bands for some ions of C_(80)~n (D_(5d)) singlet compared with that of C_(80)~n (D_(5d)) and the blue-shift of UV bands for C_(80)~n (C_(2v)) singlet relative to that of C_(80) (C_(2v)) were discussed.