Open AccessTheoretical study of the second-order nonlinear optical properties of one- and two-dimensional charge transfer molecules in solvents
Author(s) -
Mingxue Li,
Kui Han,
Haipeng Li,
Zhimin Huang,
Qi Zhong,
Tong Xing,
Wu Qiong-Hua
Publication year - 2010
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.59.1809
Subject(s) - hyperpolarizability , dielectric , molecule , materials science , solvent , density functional theory , molecular physics , solvent effects , dispersion (optics) , anisotropy , charge (physics) , chemical physics , nonlinear optics , polarity (international relations) , computational chemistry , nonlinear system , chemistry , optics , physics , polarizability , quantum mechanics , organic chemistry , biochemistry , optoelectronics , cell
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.