含Pt配合物电子结构和非线性光学性质的TDDFT研究  

TDDFT Studies on the Electronic Structures and Nonlinear Optical Properties of Two Pt Complexes

作　　者：洪涛[1,2] 吴克琛[1] 莽朝永[1] 林晨升[1] 张明昕[1] 韦永勤[1] 刘彩萍[1] 周张锋[1] 庄伯涛[1] 

机构地区：[1]结构化学国家重点实验室,中国科学院福建物质结构研究所 [2]中国科学院研究生院,北京100039

出　　处：《Chinese Journal of Structural Chemistry》2004年第7期788-792,共5页结构化学（英文）

基　　金：国家自然科学基金资助项目(69978021; 20173064; 90203017)

摘　　要：利用含时密度泛函理论(TDDFT)对trans-(PEt3)2Pt(X)(p-Ph-NO2)的有机金属配合物进行结构优化, 并计算了电子光谱和二阶非线性光学(NLO)性质, 结果表明在1064 nm光场下, 2个分子的共振效应很强, 在远离共振的1907nm的下, 分子的一阶超极化率是尿素的40倍左右。The electronic absorption spectra and the second-order nonlinear optical properties of two trans(PEt3)(2)Pt(X)(p-Ph-NO2) (X = I, Br) molecular clusters have been studied by using TDDFT method based on the optimized geometry structures. The calculated results show that the resonant effort is very strong at the wavelength of 1064 nm, and the SHG effects of the corresponding molecules at 1907 nm are about 40 times larger than that of urea molecule.

关 键 词：铂配合物 电子结构 非线性光学性质 含时密度泛函理论 非线性光学材料 

分 类 号：O641.4[理学—物理化学]