Quantum-chemistry simulations of second-harmonic and sum-frequency generation of organic layers

Résultats de recherche: Contribution à un journal/une revueArticle

Résumé

By using quantum-chemistry approaches, the second-order nonlinear optical responses of molecules and two-dimensional molecular arrays containing the p-nitroaniline chromophore are evaluated in order to highlight key features of the simulation of the second-harmonic and sum-frequency generation spectra of organic layers. For the electronic component, which dominates the second-harmonic generation response and which constitutes the weakly frequency-dependent background contribution to the vibrational sum-frequency generation phenomenon, the time-dependent Hartree-Fock scheme based on the semi-empirical AM1 parameterization is suitable for predicting the microscopic responses as well as for accounting for the surrounding effects within a simple multiplicative scheme. For the vibrational resonant part of the sum-frequency generation response, ab initio density functional theory approaches turn out to be necessary for locating the resonances and estimating their intensities.

langue originaleAnglais
Pages (de - à)627-634
Nombre de pages8
journalApplied physics. B: Lasers and optics
Volume74
Numéro de publication7-8
Les DOIs
étatPublié - 1 mai 2002

Empreinte digitale

Quantum chemistry
quantum chemistry
Vibrational spectra
Chromophores
Harmonic generation
Parameterization
Density functional theory
harmonics
Molecules
simulation
parameterization
chromophores
harmonic generations
estimating
density functional theory
electronics
molecules

Citer ceci

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abstract = "By using quantum-chemistry approaches, the second-order nonlinear optical responses of molecules and two-dimensional molecular arrays containing the p-nitroaniline chromophore are evaluated in order to highlight key features of the simulation of the second-harmonic and sum-frequency generation spectra of organic layers. For the electronic component, which dominates the second-harmonic generation response and which constitutes the weakly frequency-dependent background contribution to the vibrational sum-frequency generation phenomenon, the time-dependent Hartree-Fock scheme based on the semi-empirical AM1 parameterization is suitable for predicting the microscopic responses as well as for accounting for the surrounding effects within a simple multiplicative scheme. For the vibrational resonant part of the sum-frequency generation response, ab initio density functional theory approaches turn out to be necessary for locating the resonances and estimating their intensities.",
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Quantum-chemistry simulations of second-harmonic and sum-frequency generation of organic layers. / Botek, E.; Champagne, B.

Dans: Applied physics. B: Lasers and optics, Vol 74, Numéro 7-8, 01.05.2002, p. 627-634.

Résultats de recherche: Contribution à un journal/une revueArticle

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