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Density functional theory calculations of three-photon absorption
Royal Institute of Technology, Sweden.
Royal Institute of Technology, Sweden.
Mälardalen University, Department of Mathematics and Physics. Stockholm University, Sweden.
Mälardalen University, Department of Mathematics and Physics. Royal Institute of Technology, Sweden.
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2004 (English)In: Journal of Chemical Physics, ISSN 0021-9606, Vol. 121, no 19, 9239-9246 p.Article in journal (Refereed) Published
Abstract [en]

Three-photon absorption probabilities delta(3PA) have been calculated through application of a recently derived method for cubic response functions within density functional theory (DFT). Calculations are compared with Hartree-Fock (HF) and with a coupled cluster hierarchy of models in a benchmarking procedure. Except for cases having intermediate states near resonance, density functional theory is demonstrated to be in sufficient agreement with the highly correlated methods in order to qualify for predictions of delta(3PA). For the larger systems addressed, a set of acceptor A and donor D substituted pi-conjugated systems formed by trans-stilbene and dithienothiophene (DTT), we find noticeable differences in the magnitude of delta(3PA) between HF and DFT, although similar trends are followed. It is shown that the dipolar structures, TS-AD and DTT-AD, have substantially larger delta(3PA) than other types of modifications which is in accordance with observations for two-photon absorption. This is the first application of density functional theory to three-photon absorption beyond the use of few-state models.

Place, publisher, year, edition, pages
2004. Vol. 121, no 19, 9239-9246 p.
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:mdh:diva-3061DOI: 10.1063/1.1804175ISI: 000224895000005Scopus ID: 2-s2.0-10844277105OAI: oai:DiVA.org:mdh-3061DiVA: diva2:115725
Available from: 2007-03-28 Created: 2007-03-28 Last updated: 2015-07-06Bibliographically approved

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