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

doi:10.1007/s11426-014-5186-8

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

Unite de recherche en chimie physique, theorique et structurale

Résultats de recherche: Contribution à un journal/une revue › Article › Revue par des pairs

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 originale	Anglais
Pages (de - à)	1405-1408
Nombre de pages	4
journal	SCIENCE CHINA Chemistry
Volume	57
Numéro de publication	10
Les DOIs	https://doi.org/10.1007/s11426-014-5186-8
Etat de la publication	Publié - 16 août 2014

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10.1007/s11426-014-5186-8

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Examiner les sujets de recherche de « 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 ». Ensemble, ils forment une empreinte digitale unique.

consortium des équipements de calcul intensif
CHAMPAGNE, B.
1/01/11 → 31/12/22
Projet: Recherche
Chiralité et propriétés moléculaires
CHAMPAGNE, B., Liegeois, V., BOTEK, E., Guillaume, M. & Quinet, O.
1/01/04 → 31/12/12
Projet: Recherche
Elaboration de méthodes de chimie quantique incluant la corrélation électronique pour déterminer les dérivées mixtes par rapport aux coordonnées cartésiennes et aux champs électriques oscillants
CHAMPAGNE, B. & Quinet, O.
1/10/02 → 30/09/09
Projet: Recherche

Contient cette citation

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title = "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",

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",

year = "2014",

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doi = "10.1007/s11426-014-5186-8",

language = "English",

volume = "57",

pages = "1405--1408",

journal = "SCIENCE CHINA Chemistry",

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publisher = "Science in China Press",

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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. / Champagne, Benoît; Quinet, Olivier.

Dans: SCIENCE CHINA Chemistry, Vol 57, Numéro 10, 16.08.2014, p. 1405-1408.

Résultats de recherche: Contribution à un journal/une revue › Article › Revue par des pairs

TY - JOUR

T1 - 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

AU - Champagne, Benoît

AU - Quinet, Olivier

PY - 2014/8/16

Y1 - 2014/8/16

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.

KW - chirality nonlinear optics

KW - second and third hyperpolarizabilities

KW - time-dependent Hartree-Fock

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M3 - Article

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SN - 1674-7291

VL - 57

SP - 1405

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JO - SCIENCE CHINA Chemistry

JF - SCIENCE CHINA Chemistry

IS - 10

ER -

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

Résumé

Accès au document

Autres fichiers et liens

Empreinte digitale

Projets

consortium des équipements de calcul intensif

Chiralité et propriétés moléculaires

Elaboration de méthodes de chimie quantique incluant la corrélation électronique pour déterminer les dérivées mixtes par rapport aux coordonnées cartésiennes et aux champs électriques oscillants

Contient cette citation