结构化学
結構化學
결구화학
CHINESE JOURNAL OF STRUCTURAL CHEMISTRY
2005年
1期
21-24
,共4页
C80n (D5d%C2v) singlet%Jahn-Teller distortion%ZINDO
The Jahn-Teller distortion of C80n(D5d, C2v) singlet was studied by ZINDO method. C80(D5d) is more stable than C80(C2v), which agrees with the experimental results. Jahn-Teller distortion happens in some ions for the C80n(D5d) singlet. Total energy of C80n singlet is affected by the increase of electric charges. Electronic spectra of C80n singlet were calculated and the reasons for the red-shift of UV bands for some ions of C80n(D5d) singlet compared with that of C80(D5d) and the blue-shift of UV bands for C80n (C2v) singlet relative to that of C80(C2v) were discussed.
