【摘要】 用INDO/2和INDO/CI方法,计算了系列给体-桥-受体（D-B-A）型C₆₀吡咯/二茂铁(C₆₀PY/F_c)的结构和电子光谱,计算结果和实验结果一致,在正确的光谱基础上,用INDO/CI-SOS公式计算了该系列分子的二阶非线性光学系数β_ijk,β_μ.考察了分子电子结构对β_μ影响的微观本质.更多还原

【Abstract】 The structure and UV - vis spectra of a series of covalently linked C60 Pyrrolidine/ferrocene(C60Py/ Fc) based Donor - Bridge - Acceptor (D - B - A) dyads were calculated using INDO/2 and INDO/CI methods. The calculated results are in good agreement with observasions. On the basis of the correct electronic spectra, calculations of the second - order susceptibilities βijk, βμ of C60 PY/Fc were performed using the INDO/ SCI method combined with a sum- over- state (SOS) expression. The micromechanism of the influence of the molecular electronic structures on βμ was examined.更多还原