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.
Jahn-Teller distortion of C80^n （ 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 C80^n （D2） but happened in some of ions for C80^n（ Ih ）. Total energy of C80^n 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 C80^n were predicted where the electronic transition was assigned theoretically. The reason for the red-shift of UV bands for C80^n（D2） compared with that of C80 （ D2 ） and the blue-shift of peaks for C80^ n （ Ih ） relative to C80 （ Ih ） is that the LUMO-HOMO energy gap of C80^n （ D2 ） is less than that of C80 （ D2 ） whereas the energy gap of C80^n （ Ih ） is bigger than that of C80 （ Ih ）.
