二苯乙烯衍生物和二噻吩并噻吩衍生物的双光子吸收截面的理论研究

The Studies on the Two Photon Absorption Cross- sections of Stilbene Derivatives and Chromophores Based on Dithienothiophene

用AM1和INDO/CI理论方法,系统研究了二苯乙烯衍生物和二噻吩并噻吩衍生物的结构和电子光谱.在正确的UV-vis光谱基础上,预测了双光子吸收峰的位置.用完全态求和(SOS)公式计算了三阶非线性光学系数及双光子吸收截面,并从微观上探讨了不同骨架以及不同取代基对双光子吸收截面的影响.

The geometries, electronic structures and electronic spectra of stilbene derivatives and chromophores based on dithienothiophene are systematically studied by AMI and INDO/Cl methods. On the basis of correct UV - vis spectra, the position and strength of the two - photon absorption can be predicted. We compiled a program of Sum - Over - States expression and calculated the nonlinear third - order optical susceptibilities and two photon absorption cross - sections by it. The influence of various molecular skeleton and different substitutional groups on two photon absorption cross - sections are discussed micromechanically.