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Two-photon absorption in solution by means of time-dependent density-functional theory and the polarizable continuum model
KTH, School of Biotechnology (BIO), Theoretical Chemistry.ORCID iD: 0000-0003-2729-0290
KTH, School of Biotechnology (BIO), Theoretical Chemistry.ORCID iD: 0000-0002-1763-9383
2005 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 122, no 24Article in journal (Refereed) Published
Abstract [en]

We present the first study of two-photon absorption (TPA) of solvated molecules based on direct evaluation of TPA cross sections from the quadratic response of time-dependent perturbations. A set of prototypical two-photon (TP) chromophores has been selected and analyzed: a pure pi system (t-stilbene) and its substituted homologs obtained employing a donor (D) and an acceptor (A) group to probe the solvent effects along the series pi, D-pi-D, A-pi-D, and A-pi-A. For the selected systems we have calculated the TPA cross sections in different environments by means of the polarizable continuum model. The data have been analyzed to evaluate how the structural and environmental parameters contribute to the final two-photon absorption cross section. These include molecular structure, geometry relaxation in solution, polarity, and refractive index of the solvent. The performances of the three common functionals SVWN, BLYP, and B3LYP have been compared. The results show a significant solvent dependence of the TPA cross section and an unusual trend when passing from cyclohexane to water. The data have also been rationalized in terms of the main orbital excitations leading to the transitions. Finally, trends along the series have been described and comparison with experiments and previous calculations has been drawn.

Place, publisher, year, edition, pages
2005. Vol. 122, no 24
Keyword [en]
nonlinear-optical properties, space charge-transfer, conjugated molecules, organic-molecules, cross-sections, multibranched dyes, linear-response, ionic-solutions, states approach, chromophores
Identifiers
URN: urn:nbn:se:kth:diva-14898DOI: 10.1063/1.1944727ISI: 000230332400008Scopus ID: 2-s2.0-34548060571OAI: oai:DiVA.org:kth-14898DiVA: diva2:332939
Note
QC 20100525Available from: 2010-08-05 Created: 2010-08-05 Last updated: 2017-12-12Bibliographically approved

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Ågren, Hans

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