【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。更多还原

【Abstract】 The electronic absorption spectra and the second-order nonlinear optical properties of two trans- (PEt3)2Pt(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.更多还原