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采用 ZINDO系列方法优化了环状桥联的 C60 -TTF分子及其 7个衍生物的几何构型 ,研究了各分子的电子结构 ;以稳定构型为基础 ,计算了各分子的电子光谱 ,理论计算值与实验值符合得较好 .对电子光谱的本质在理论上进行了指认 ,部分化合物的电子光谱属于理论预测
The ring structure of C60-TTF and its seven derivatives were optimized by ZINDO series method. The electronic structure of each molecule was studied. Based on the stable configuration, the electronic spectra of each molecule were calculated. The theoretical The calculated value is in good agreement with the experimental data.It is theoretically pointed out that the electronic spectrum is in theory, and the electronic spectra of some compounds belong to the theoretical prediction