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

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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.

Original languageEnglish
Pages (from-to)1405-1408
Number of pages4
JournalSCIENCE CHINA Chemistry
Volume57
Issue number10
DOIs
Publication statusPublished - 16 Aug 2014

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Electric fields
Liquids

Keywords

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

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.",
keywords = "chirality nonlinear optics, second and third hyperpolarizabilities, time-dependent Hartree-Fock",
author = "Beno{\^i}t Champagne and Olivier Quinet",
year = "2014",
month = "8",
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doi = "10.1007/s11426-014-5186-8",
language = "English",
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pages = "1405--1408",
journal = "SCIENCE CHINA Chemistry",
issn = "1674-7291",
publisher = "Science in China Press",
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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.

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KW - second and third hyperpolarizabilities

KW - time-dependent Hartree-Fock

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EP - 1408

JO - SCIENCE CHINA Chemistry

JF - SCIENCE CHINA Chemistry

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