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Quantum-classical modeling of nonlinear pulse propagation in a dissolved two-photon active chromophore
KTH, School of Biotechnology (BIO), Theoretical Chemistry.
KTH, School of Biotechnology (BIO), Theoretical Chemistry.
KTH, School of Biotechnology (BIO), Theoretical Chemistry.ORCID iD: 0000-0002-1763-9383
2006 (English)In: Journal of Physical Chemistry B, ISSN 1520-6106, E-ISSN 1520-5207, Vol. 110, no 11, 5379-5385 p.Article in journal (Refereed) Published
Abstract [en]

In the present work we outline the implications of a quantum-classical approach for modeling two-photon absorption of organic chromophores in solution. The approach joins many-photon absorption dynamic simulations with quantum chemical first principles calculations of corresponding excitation energies and transition matrix elements. Among a number of conclusions of the study, we highlight three: (i) The use of either short- or long-pulse excitation is demonstrated to switch the absorptive capacity of the nonlinear medium owing to enhancement of the nonlinear stepwise processes; (ii) The two-photon cross section strongly depends on the way in which the dephasing rate decays when the laser frequency is tuned off-resonant with the corresponding molecular transition; (iii) The results of the pulse propagation simulations based on electronic structure data obtained with a new Coulomb attenuated functional is shown to be in much better agreement with the experimental results than those based on data received with traditional density functionals.

Place, publisher, year, edition, pages
2006. Vol. 110, no 11, 5379-5385 p.
Keyword [en]
density-functional theory, absorption, molecules
Identifiers
URN: urn:nbn:se:kth:diva-15548DOI: 10.1021/jp0566663ISI: 000236294300033Scopus ID: 2-s2.0-33645668615OAI: oai:DiVA.org:kth-15548DiVA: diva2:333589
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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