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Ab initio studies of two-photon absorption of some stilbenoid chromophores

Baev, Alexander; Prasad, Paras N.; Samoc, Marek

Description

Two-photon absorption of a series of donor-acceptor trans-stilbene derivatives is studied by means of density functional theory applied to second-order response function. Several important issues in modeling are highlighted which must be addressed for a reliable reproduction of the experimental results. It is evident that the correct order of magnitude of calculated two-photon absorption cross sections can only be obtained if proper account is taken of vibrational broadening of the absorption...[Show more]

dc.contributor.authorBaev, Alexander
dc.contributor.authorPrasad, Paras N.
dc.contributor.authorSamoc, Marek
dc.date.accessioned2015-10-06T00:49:13Z
dc.date.available2015-10-06T00:49:13Z
dc.identifier.issn0021-9606
dc.identifier.urihttp://hdl.handle.net/1885/15767
dc.description.abstractTwo-photon absorption of a series of donor-acceptor trans-stilbene derivatives is studied by means of density functional theory applied to second-order response function. Several important issues in modeling are highlighted which must be addressed for a reliable reproduction of the experimental results. It is evident that the correct order of magnitude of calculated two-photon absorption cross sections can only be obtained if proper account is taken of vibrational broadening of the absorption profiles. A comparison of the theoretical results with the experimental ones indicates that the computed two-photon absorption cross sections are in rough agreement with our previous report, although the observed systematic increase of the cross sections with the electron acceptor strength is not well reproduced. It is suggested that this disagreement may be due not only to the deficiencies of the computations but also to a variety of factors contributing to the experimental value of the effective two-photon absorption cross section, which are not taken into account in the ab initio calculations.
dc.publisherAmerican Institute of Physics
dc.rightshttp://www.sherpa.ac.uk/romeo/issn/0021-9606..."Publishers version/PDF may be used on author's personal website, institutional website or institutional repository" from SHERPA/RoMEO site (as at 6/10/15). Copyright 2005 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in The Journal of Chemical Physics and may be found at https://doi.org/10.1063/1.1929728
dc.sourceThe Journal of Chemical Physics
dc.subjectKeywords: Organic chromophores; Second order response functions; Trans stilbene derivatives; Two photon absorption; Charge transfer; Codes (symbols); Computer software; Electronic structure; Light absorption; Molecular vibrations; Photons; Probability density funct
dc.titleAb initio studies of two-photon absorption of some stilbenoid chromophores
dc.typeJournal article
local.description.notesImported from ARIES
local.description.refereedYes
local.identifier.citationvolume122
dc.date.issued2005-06-13
local.identifier.absfor030701
local.identifier.ariespublicationMigratedxPub12688
local.publisher.urlAmerican Institute of Physics
local.type.statusPublished Version
local.contributor.affiliationBaev, Alexander, State University of New York, United States of America
local.contributor.affiliationPrasad, Paras N, State University of New York, United States of America
local.contributor.affiliationSamoc, Marek, College of Physical and Mathematical Sciences, CPMS Research School of Physics and Engineering, Laser Physics Centre, The Australian National University
local.bibliographicCitation.issue22
local.bibliographicCitation.startpage224309
local.bibliographicCitation.lastpage6
local.identifier.doi10.1063/1.1929728
dc.date.updated2015-12-12T07:37:28Z
local.identifier.scopusID2-s2.0-20544469621
CollectionsANU Research Publications

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