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

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

Keywords

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

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