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对于应用于无金属染料敏感太阳能电池的吲哚染料用量子化学方法进行研究．对比研究吲哚染料的基态和激发态性质,揭示了随着绕丹宁环数目的增加,HOMO和LUMO的能量差减少,吸收光谱红移,但是束缚能增加,跃迁偶极矩减少;依据电荷差分密度,电荷和能量从苯乙烯转移到吲哚环和绕丹宁;电子空穴相干性主要表现在吲哚环和绕丹宁环,对于吲哚染料系统,存在一个绕丹宁环的体系的激子数目为30个原子,带有两个绕丹宁环的体系激子数目有40个原子．理论计算结果可以应用于无金属的染料敏感太阳能电池的吲哚染料的计算机辅助设计中．
The study of quantum chemical methods for indole dyes used in metal-free dye-sensitive solar cells. Compared with the ground state and excited state of indole dyes, the energy difference between HOMO and LUMO decreases with the increase of the number of rhodanine rings, and the absorption spectrum shifts red, but the binding energy increases and the transition dipole moment decreases. Based on the charge Differential density, charge and energy transfer from styrene to indole ring and rhodanine; electron-hole coherence mainly in the indole ring and around the tannin ring, for the indole dye system, there is a system around the ring of tannin The number of excitons is 30 atoms and the number of system excitons with two rhodanine rings is 40 atoms. Theoretical calculations can be applied to the computer-aided design of indole dyes for metal-free dye-sensitive solar cells.