Solvent Effects on the Three-Photon Absorption of a Symmetric Charge-Transfer Molecule
2008 (English)In: Journal of Physical Chemistry B, ISSN 1520-6106, E-ISSN 1520-5207, Vol. 112, 4703-4710 p.Article in journal (Refereed) Published
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.
Place, publisher, year, edition, pages
2008. Vol. 112, 4703-4710 p.
polarizable continuum model; 2-photon absorption; response functions; pulse-propagation; crystal-structure; fluorescence; excitation; stilbene; spectroscopy; solvation
IdentifiersURN: urn:nbn:se:kth:diva-10337DOI: 10.1021/jp7107522ISI: 000254883500033ScopusID: 2-s2.0-42949100757OAI: oai:DiVA.org:kth-10337DiVA: diva2:216106
QC 201007272009-05-072009-05-072010-12-06Bibliographically approved