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C80n (D2,Ih)的Jahn-Teller畸变和电子光谱
引用本文:吴师,滕启文.C80n (D2,Ih)的Jahn-Teller畸变和电子光谱[J].化学物理学报,2005,18(5):715-718.
作者姓名:吴师  滕启文
作者单位:浙江大学化学系 杭州310027 (吴师),浙江大学化学系 杭州310027(滕启文)
摘    要:用INDO系列方法研究C80n(D2,Ih)的Jahn-Teller畸变,表明C80(D2)比C80(Ih)稳定,与实验一致;C80n(D2)未发生Jahn-Teller畸变,C80n(Ih)的部分离子发生明显的Jahn-Teller畸变,电荷对C80(Ih)稳定性有显著影响.首次计算其电子光谱,不仅得到C80(D2)与实验一致的吸收峰,还预测了C80n(D2,Ih)的电子光谱,对电子跃迁进行理论指认.C80n(D2)光谱与C80(D2)相比发生吸收峰红移,而C80n(Ih)光谱与C80(Ih)相比发生吸收峰兰移,其原因是C80n(D2)的LUMO-HOMO能隙比C80(D2)小,而C80n(Ih)的能隙则比C80(Ih)的能隙大.

关 键 词:C80  Jahn-Teller畸变  电子光谱  INDO
收稿时间:2004/10/11 0:00:00

Jahn-Teller Distortion and Electronic Spectra of C80n (D2,Ih)
Wu Shi and Teng Qiwen.Jahn-Teller Distortion and Electronic Spectra of C80n (D2,Ih)[J].Chinese Journal of Chemical Physics,2005,18(5):715-718.
Authors:Wu Shi and Teng Qiwen
Institution:Wu Shi,Teng Qiwen~*
Abstract:Jahn-Teller distortion of C_(80)~n(D_2,I_h) was studied by the INDO method. It shows that C_(80)(D_2) is more stable than C_(80)(I_h), which is in agreement with the experiment. Jahn-Teller distortion did not take place in C_(80)~n(D_2) but happened in some of ions for C_(80)~n(I_h). Total energy of C_(80)~n was affected by the increase in absolute values of electric charges. Electronic spectra of C_(80) were calculated for the first time. Not only spectrum data of C_(80) consistent with the experiment were obtained but also electronic spectra of C_(80)~n were predicted where the electronic transition was assigned theoretically. The reason for the red-shift of UV bands for C_(80)~n(D_2) compared with that of C_(80)(D_2) and the blue-shift of peaks for C_(80)~n(I_h) relative to C_(80)(I_h) is that the LUMO-HOMO energy gap of C_(80)~n(D_2) is less than that of C_(80)(D_2) whereas the energy gap of C_(80)~n(I_h) is bigger than that of C_(80)(I_h).
Keywords:C_(80)~n (D_2  I_h)  Jahn-Teller distortion  Electronic spectra  INDO
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