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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 structure of organometallic complex of trans- (PEt3) 2Pt (X) (p-Ph-NO2) was optimized by using time dependent density functional theory (TDDFT). The electronic spectra and the second order nonlinear optical (NLO) The results show that in the light field of 1064 nm, the two molecules have a strong resonance effect. At 1907 nm away from the resonance, the first hyperpolarizability of the molecule is about 40 times that of urea.