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Solvent effects on the three-photon absorption of a symmetric charge-transfer molecule.

The journal of physical chemistry. B (2008-03-22)
Na Lin, Lara Ferrighi, Xian Zhao, Kenneth Ruud, Antonio Rizzo, Yi Luo
ZUSAMMENFASSUNG

We present a theoretical study of the solvent-induced three-photon absorption cross section of a highly conjugated fluorene derivative, performed using density functional (DFT) cubic response theory in combination with the polarizable continuum model. The applicability of the often used two-state model is examined by comparison against the full DFT response theory results. It is found that the simplified model performs poorly for the three-photon absorption properties of our symmetric charge-transfer molecule. The dielectric medium enhances the three-photon absorption cross section remarkably. The effects of solvent polarity and geometrical distortions have been carefully examined. A detailed comparison with experiment is presented.

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