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Theoretical Study on the Nonlinear Optical Properties of para-Nitroaniline in Different Solvents
Wang Yanhua,Sun Yuanhong,Wang Chuankui
Author NameAffiliationE-mail
Wang Yanhua College of Physics and Electronics, Shandong Normal University, Jinn 250014  
Sun Yuanhong College of Physics and Electronics, Shandong Normal University, Jinn 250014  
Wang Chuankui College of Physics and Electronics, Shandong Normal University, Jinn 250014 ckwang@sdnu.edu.cn  
Abstract:
The solvent effects on the nonlinear optical properties of para-nitroaniline (pNA) molecule are studied on the base of time dependent density functional theory. The polarized continuum model is used to simulate the influence of the solvent environment of the solute molecule. In the first place, the geometrical structures of pNA molecule in each solvent are optimized by use of density functional theory and the influence of solvent on the geometry of pNA molecule is thus illustrated. Then, the energies and dipole moments of the excited states with pNA molecule in different solvents are computed on the base of time dependent density functional theory. The dispersion relations of the first-order nonlinear hyperpolarizabilities in second harmonic generation process for pNA molecule in different solvents are given by using two-state model for the first time. It is shown that polar solvents have much influence on the nonlinear optical properties. At low frequency radiation field, the theoretical results of the dispersion relation agree well with the experimental results. While at higher frequency radiation field, other methods need to be developed to compute the dispersion relation of the first order nonlinear hyperpolarizability. At last, possible explanations are given for the results and the validity of the two-state model is discussed.
Key words:  Solvent effects, Nonlinear hyperpolarizability, Second harmonic generation
FundProject:
不同溶剂中硝基苯胺分子非线性光学性质的研究
王彦华,孙元红,王传奎
摘要:
在含时密度泛函理论水平上研究了溶剂对硝基苯胺分子非线性光学性质的影响.溶剂效应通过极化连续模型来研究.首先采用极化连续模型在密度泛函理论水平上优化了硝基苯胺分子在溶剂中的几何结构,从而研究了溶剂引起硝基苯胺分子几何结构的变化.然后采用极化连续模型在含时密度泛函理论水平上计算了不同溶剂中硝基苯胺分子的激发态能量和电偶极矩,并利用两态模型首次给出了不同溶剂中二次谐波振荡过程的一阶非线性超极化率的色散关系.计算结果表明,极性溶剂对硝基苯胺分子的非线性光学性质有较大的影响.在低的辐射场频率下,理论给出的一阶非线性超极化率的色散关系和实验结果符合得较好.最后对所得结果从理论上给出了可能的解释并讨论了两态模型的可靠性.
关键词:  溶剂效应  非线性超极化率  二次谐波振荡
DOI:10.1088/1674-0068/17/5/518-524
分类号: