C_(60)分子电子能级结构的溶剂效应与本征HOMO—LUMO能隙

Solved Effects on Electronic Structure of C_(60) and its Intrinsic HUMO-LUMO

利用吸收光谱和三阶微商吸收光谱，系统地分析了各种不同的非极性有机溶液中C60分子的吸收跃迁光谱结构，定量给出了不同溶剂对C60分子在紫外-可见区范围内各主要光学跃迁能量及HOMO—LUMO能隙的影响．根据C60分子电子能级结构参数随不同溶剂的变化特征，在线性近似下获得了孤立C60分子的本征电子能级参数和HOMO—LUMO能隙。

The electronic structure of C60 molecules dissolved in different non-polar solvents was investigated by derivative absorption spectroscopy which has an advantage of the improvement of resolution for overlapping absorption bands. Besides the allowed transitions h.→t1g, hg→t1u and hu→hg in the UV region, transitions between the electron-vibration couple states of HOMO and LUMO in the visible region (450~650nm) were determined. The transition energies and the HOMO-LUMO gaps of C60 molecules dissolved in carbon disulfide,benzene, carbon tetrachloride, cyclohexane, n-heptane, n-pentane were determined,respectively, and blue shifts of the transition and the HOMO-LUMO gap were observed. With a linear approximation, the energy parameters, of the electronic structure and HOMO-LUMO gap of the isolated C60 molecule were given by using Maxwell-Garnett effective dielectric model. These parameters can be useful for the theoretical studies of the electronic structure of C60molecules.