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

Unit of theoretical and structural physico-chemistry

Research output: Contribution to journal › Article › peer-review

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.

Original language	English
Pages (from-to)	1405-1408
Number of pages	4
Journal	SCIENCE CHINA Chemistry
Volume	57
Issue number	10
DOIs	https://doi.org/10.1007/s11426-014-5186-8
Publication status	Published - 16 Aug 2014

Keywords

chirality nonlinear optics
second and third hyperpolarizabilities
time-dependent Hartree-Fock

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10.1007/s11426-014-5186-8

Cite this

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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.",

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AU - Quinet, Olivier

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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.

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KW - second and third hyperpolarizabilities

KW - time-dependent Hartree-Fock

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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

Abstract

Keywords

Access to Document

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consortium des équipements de calcul intensif

Chirality and molecular properties

Elaboration of electron correlated quantum chemical methods to determine the mixed derivatives with respect to Cartesian coordinates and oscillating electric fields

Cite this

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

Keywords

Access to Document

Other files and links

Fingerprint

Projects

consortium des équipements de calcul intensif

Chirality and molecular properties

Elaboration of electron correlated quantum chemical methods to determine the mixed derivatives with respect to Cartesian coordinates and oscillating electric fields

Cite this