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Chinese Optics Letters

Chinese Optics Letters


  • Vol. 3, Iss. S1 — Aug. 28, 2005
  • pp: S17–S22

Modelling nonlinear optical effects in guest-host systems

Hans Agren, Yaoquan Tu, and Yi Luo  »View Author Affiliations

Chinese Optics Letters, Vol. 3, Issue S1, pp. S17-S22 (2005)

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We briefly outline a modelling strategy, combining quantum chemistry and molecular dynamics simulations, for obtaining macroscopic nonlinear optical coeffcients in guest-host systems like chromophores in solutions or in polymer matrices. The parameters required for the calculation of the macroscopic nonlinear optical property, like the chromophore number density, local field factors, and the order parameter of the chromophore molecules, are derived. These parameters, together with the molecular first hyperpolarizabilities, obtained from quantum chemistry calculations, are used to estimate the macroscopic electro-optic coeffcients. The combined approach leads to some new conclusions about the relation of the chromophore property and its solvent interactions in order to optimize the nonlinear optical coeffcient. For instance, from the simulation results a totally different notion is derived about the collective properties of octupolar molecules. We find that such molecules receive a solvent induced dipole moment that makes it possible to pole them by an external electric field, but also that they can aggregate as an effect of this solvent interaction.

© 2005 Chinese Optics Letters

OCIS Codes
(190.0190) Nonlinear optics : Nonlinear optics
(190.4710) Nonlinear optics : Optical nonlinearities in organic materials

Hans Agren, Yaoquan Tu, and Yi Luo, "Modelling nonlinear optical effects in guest-host systems," Chin. Opt. Lett. 3, S17-S22 (2005)

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