Ab initio simulation of the sum-frequency generation response of optically active liquids in the presence of a dc electric field - Determination of the absolute molecular configuration

Benoît Champagne, Olivier Quinet

Résultats de recherche: Contribution à un journal/une revueArticle

Résumé

Quantum chemical computations have been performed to evaluate the first and second hyperpolarizability quantities of the interference term, linear in the external static electric field, that appear in the electric field-induced sum-frequency generation signal of chiral liquids. These are performed at the time-dependent Hartree-Fock level on the prototypical 1-bi-2-naphtol chiral species.

langue originaleAnglais
Pages (de - à)1405-1408
Nombre de pages4
journalSCIENCE CHINA Chemistry
Volume57
Numéro de publication10
Les DOIs
étatPublié - 16 août 2014

Empreinte digitale

Electric fields
Liquids

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abstract = "Quantum chemical computations have been performed to evaluate the first and second hyperpolarizability quantities of the interference term, linear in the external static electric field, that appear in the electric field-induced sum-frequency generation signal of chiral liquids. These are performed at the time-dependent Hartree-Fock level on the prototypical 1-bi-2-naphtol chiral species.",
keywords = "chirality nonlinear optics, second and third hyperpolarizabilities, time-dependent Hartree-Fock",
author = "Beno{\^i}t Champagne and Olivier Quinet",
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journal = "SCIENCE CHINA Chemistry",
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AU - Champagne, Benoît

AU - Quinet, Olivier

PY - 2014/8/16

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N2 - Quantum chemical computations have been performed to evaluate the first and second hyperpolarizability quantities of the interference term, linear in the external static electric field, that appear in the electric field-induced sum-frequency generation signal of chiral liquids. These are performed at the time-dependent Hartree-Fock level on the prototypical 1-bi-2-naphtol chiral species.

AB - Quantum chemical computations have been performed to evaluate the first and second hyperpolarizability quantities of the interference term, linear in the external static electric field, that appear in the electric field-induced sum-frequency generation signal of chiral liquids. These are performed at the time-dependent Hartree-Fock level on the prototypical 1-bi-2-naphtol chiral species.

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KW - second and third hyperpolarizabilities

KW - time-dependent Hartree-Fock

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