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Quantum-classical m...
Quantum-classical modeling of nonlinear pulse propagation in a dissolved two-photon active chromophore
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Baev, A. (author)
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- Salek, Pawel (author)
- KTH,Teoretisk kemi
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- Gel'mukhanov, Faris (author)
- KTH,Teoretisk kemi
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- Ågren, Hans (author)
- KTH,Teoretisk kemi
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(creator_code:org_t)
- 2006-02-16
- 2006
- English.
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In: Journal of Physical Chemistry B. - : American Chemical Society (ACS). - 1520-6106 .- 1520-5207. ; 110:11, s. 5379-5385
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Subject headings
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- 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.
Keyword
- density-functional theory
- absorption
- molecules
Publication and Content Type
- ref (subject category)
- art (subject category)
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