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Quantum chemical studies of three-photon absorption of some stilbenoid chromophores
KTH, School of Biotechnology (BIO), Theoretical Chemistry.
KTH, School of Biotechnology (BIO), Theoretical Chemistry.ORCID iD: 0000-0002-1763-9383
2005 (English)In: Journal of Physical Chemistry A, ISSN 1089-5639, E-ISSN 1520-5215, Vol. 109, no 48, 11037-11042 p.Article in journal (Refereed) Published
Abstract [en]

Three-photon absorption of a series of donor-acceptor trans-stilbene derivatives is studied by means of density functional theory applied to the third-order response function and its residues. The results obtained by using different functionals are compared with experimental data for similar systems obtained from the literature. With a Coulomb attenuated, asymptotically corrected functional, the excitation energy to the first resonance state is much improved. Comparison with experiment indicates that this is the case for the three-photon cross section as well. In particular, the overestimation of the cross sections and underestimation of excitation energies offered by the density functional theory using common density functionals is corrected for. It is argued that a reliable theory for three-photon absorption in charge transfer and other chromophore systems thereby has been obtained. Further elaboration of the theory and its experimental comparison call for explicit inclusion of solvent polarization and pulse propagation effects.

Place, publisher, year, edition, pages
2005. Vol. 109, no 48, 11037-11042 p.
Keyword [en]
density-functional theory, 2-photon absorption, cross-sections, multibranched structures, charge-transfer, molecules, systems, donor, excitation, schemes
Identifiers
URN: urn:nbn:se:kth:diva-15233DOI: 10.1021/jp0533877ISI: 000233761200027Scopus ID: 2-s2.0-29444451550OAI: oai:DiVA.org:kth-15233DiVA: diva2:333274
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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