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Response theory calculations of two-photon absorption cross sections
2000 (English)In: Nonlinear Optics, ISSN 1058-7268, E-ISSN 1029-2500, Vol. 26, no 1-3, p. 153-160Article in journal (Refereed) Published
Abstract [en]

We shortly review an analytical computational toolbox based on ab initio quadratic response theory that has been developed and applied to two-photon absorption cross sections of organic molecules and conjugated polymers. The effects of electronic, vibronic and solvent contributions on the TPA cross sections are analyzed in some detail, with special attention paid to the understanding of the role of the conjugation length and dimensionality of charge-transfer networks and of the polarity of solutions.

Place, publisher, year, edition, pages
2000. Vol. 26, no 1-3, p. 153-160
Keywords [en]
Response theory, Two-photon absorption, Charge transfer, Computational methods, Molecules, Organic polymers, Organic solvents, Solutions, Response theroy calculations, Two-photon absorption (TPA), Photons
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-198812Scopus ID: 2-s2.0-0034440180OAI: oai:DiVA.org:kth-198812DiVA, id: diva2:1058921
Conference
9 December 1999 through 10 December 1999, Takarazuka
Note

References: Reinhardt, B.A., (1998) Chem. Mater., 10, p. 1863; Albota, M., (1998) Science, 281, p. 1653; Cumpston, B.H., (1999) Nature, 398, p. 51; Göpper-Mayer, M., (1931) Ann. Phys. (Leipzig), 9, p. 273; Olsen, J., Jørgensen, P., (1985) J. Chem. Phys., 82, p. 3235; Hettema, H., Jensen, H.J.Aa., Jørgensen, P., Olsen, J., (1992) J. Chem. Phys., 97, p. 1174; Helgaker, T., Jensen, H.J.Aa., Jørgensen, P., Olsen, J., Ruud, K., Ågren, H., Andersen, T., Vahtras, O., (1997) Dalton, an ab initio electronic structure program, Release 1.0, , http://www.kjemi.uio.no/software/dalton/dalton.html; McClain, W.M., (1971) J. Chem. Phys., 55, p. 2789; Luo, Y., Ågren, H., Knuts, S., Minaev, B.F., Jøgrensen, P., (1993) Chem. Phys. Lett., 209, p. 513; Luo, Y., Ågren, H., Knuts, S., Jørgensen, P., (1993) Chem. Phys. Lett., 213, p. 356; Luo, Y., Macak, P., Norman, P., Ågren, H., J. Chem. Phys., , submitted; Luo, Y., Ågren, H., Stafström, S., (1994) J. Phys. Chem., 98, p. 7782; Norman, P., Luo, Y., Ågren, H., (1998) Chem. Phys. Lett., 296, p. 8; Norman, P., Luo, Y., Ågren, H., (1999) Opt. Commun., 168, p. 297; Norman, P., Luo, Y., Ågren, H., (1999) J. Chem. Phys., 111, p. 7758; Luo, Y., Norman, P., Macak, P., Ågren, H., J. Phys. Chem., , accepted. QCR 20170112

Available from: 2016-12-21 Created: 2016-12-21 Last updated: 2017-11-29Bibliographically approved

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