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

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The Jahn-Teller distortion of C80 (D5 , C2 ) singlet was studied by ZINDO method. n d v C80(D5 ) is more stable than C80(C2 ), which agrees with the experimental results. Jahn-Teller d v distortion happens in some ions for the C80 (D5d) singlet. Total energy of C80 singlet is affected by n n the increase of electric charges. Electronic spectra of C80 singlet were calculated and the reasons for n the red-shift of UV bands for some ions of C80 (D5 ) singlet compared with that of C80(D5 ) and the n d d blue-shift of UV bands for C80 (C2 ) singlet relative to that of C80(C2 ) were discussed. n v v The Jahn-Teller distortion of C80 (D5, C2) singlet was studied by ZINDO method. Ndv C80 (D5) is more stable than C80 (C2), which agrees with the experimental results. The C80 (D5d) singlet. Total energy of C80 singlet is affected by nn the increase of electric charges. Electronic spectra of C80 singlet were calculated and the reasons for n the red-shift of UV bands for some ions of C80 (D5) singlet compared with that of C80 (D5) and the n d d blue-shift of UV bands for C80 (C2) singlet relative to that of C80 (C2) were discussed. n v v
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