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Modeling two photon absorption cross sections of open-shell systems
KTH, School of Biotechnology (BIO), Theoretical Chemistry.
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
2009 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 130, no 1Article in journal (Refereed) Published
Abstract [en]

We demonstrate the prospects of computing two photon absorption cross sections of open-shell systems by applying recently developed spin-restricted time-dependent density functional response theory using the pyrrole radical as an example. The spin multiplicity effects on two photon absorption cross sections of this species are investigated for the doublet, quartet, and sextet states. It is found that irrespective of the exchange-correlation functional employed, the two photon cross sections increase with the increase in spin multiplicity. This result indicates that two photon cross sections of paramagnetic compounds can be controlled by manipulating their spin states and this opens new possibilities for design of hybrid magneto-optical materials.

Place, publisher, year, edition, pages
2009. Vol. 130, no 1
Keyword [en]
density functional theory, electron correlations, excited states, free, radicals, organic compounds, paramagnetic materials, photoexcitation, two-photon processes, nonlinear-optical properties, conjugated molecules, density, chromophores, enhancement, derivatives, exchange
Identifiers
URN: urn:nbn:se:kth:diva-18090DOI: 10.1063/1.3054708ISI: 000262372600005Scopus ID: 2-s2.0-58149502292OAI: oai:DiVA.org:kth-18090DiVA: diva2:336136
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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