Abstract
The solvent-dependent and frequency-dependent nonlinear optical （NLO） properties of one-dimensional charge transfer （1DCT） molecule, p-nitroaniline （pNA） and two-dimensional charge transfer （2DCT） molecule, 1,3-diamino-4,6- dinitrobenzen （DADB） have been studied by using the density functional theory （DFT） and time-dependent coupled perturbed Hartree-Fork （TDHF） method, respectively. The reasons of the influence of the solvent polarity and incident light frequency on the NLO properties for 1DCT and 2DCT molecules were also discussed. Theoretical results demonstrate that the first hyperpolarizability β and ultraviolet spectra strongly depend on the dielectric constant ε of solvent, but solvent polarity has little effect on the anisotropy ratio η and depolarization ratio D due to the linear relationship between ︱βxxy︱ and ︱βyyy︱ with the increase of the solvent dielectric constant ε. In addition, the incident frequency has a great influence on β,η and D . It is found that the solvent effect and the frequency dispersion effect should be considered in calculations for obtaining accurate results.
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