Wu Shi, Teng Qiwen. Jahn-Teller Distortion and Electronic Spectra of C80n (D2,Ih)[J]. Chinese Journal of Chemical Physics , 2005, 18(5): 715-718. doi: 10.1088/1674-0068/18/5/715-718
Citation: Wu Shi, Teng Qiwen. Jahn-Teller Distortion and Electronic Spectra of C80n (D2,Ih)[J]. Chinese Journal of Chemical Physics , 2005, 18(5): 715-718. doi: 10.1088/1674-0068/18/5/715-718

Jahn-Teller Distortion and Electronic Spectra of C80n (D2,Ih)

doi: 10.1088/1674-0068/18/5/715-718
  • Received Date: 2004-10-11
  • Jahn-Teller distortion of C80n(D2,Ih) was studied by the INDO method. It shows that C80(D2) is more stable than C80(Ih), which is in agreement with the experiment. Jahn-Teller distortion did not take place in C80n(D2) but happened in some of ions for C80n(Ih). Total energy of C80n was affected by the increase in absolute values of electric charges. Electronic spectra of C80 were calculated for the first time. Not only spectrum data of C80 consistent with the experiment were obtained but also electronic spectra of C80n were predicted where the electronic transition was assigned theoretically. The reason for the redshift of UV bands for C80n(D2) compared with that of C80(D2) and the blue-shift of peaks for C80n(Ih) relative to C80(Ih) is that the LUMO-HOMO energy gap of C80n(D2) is less than that of C80(D2) whereas the energy gap of C80n(Ih) is bigger than that of C80(Ih).
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    沈阳化工大学材料科学与工程学院 沈阳 110142

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Jahn-Teller Distortion and Electronic Spectra of C80n (D2,Ih)

doi: 10.1088/1674-0068/18/5/715-718

Abstract: Jahn-Teller distortion of C80n(D2,Ih) was studied by the INDO method. It shows that C80(D2) is more stable than C80(Ih), which is in agreement with the experiment. Jahn-Teller distortion did not take place in C80n(D2) but happened in some of ions for C80n(Ih). Total energy of C80n was affected by the increase in absolute values of electric charges. Electronic spectra of C80 were calculated for the first time. Not only spectrum data of C80 consistent with the experiment were obtained but also electronic spectra of C80n were predicted where the electronic transition was assigned theoretically. The reason for the redshift of UV bands for C80n(D2) compared with that of C80(D2) and the blue-shift of peaks for C80n(Ih) relative to C80(Ih) is that the LUMO-HOMO energy gap of C80n(D2) is less than that of C80(D2) whereas the energy gap of C80n(Ih) is bigger than that of C80(Ih).

Wu Shi, Teng Qiwen. Jahn-Teller Distortion and Electronic Spectra of C80n (D2,Ih)[J]. Chinese Journal of Chemical Physics , 2005, 18(5): 715-718. doi: 10.1088/1674-0068/18/5/715-718
Citation: Wu Shi, Teng Qiwen. Jahn-Teller Distortion and Electronic Spectra of C80n (D2,Ih)[J]. Chinese Journal of Chemical Physics , 2005, 18(5): 715-718. doi: 10.1088/1674-0068/18/5/715-718

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