Methods for simulating and interpreting vibrational spectra of molecules

B. Champagne; Julien Guthmuller; V. Liegeois; O. Quinet

doi:10.1063/1.3117139

Methods for simulating and interpreting vibrational spectra of molecules

B. Champagne, Julien Guthmuller, V. Liegeois, O. Quinet

Unit of theoretical and structural physico-chemistry

Research output: Contribution in Book/Catalog/Report/Conference proceeding › Conference contribution

Abstract

We review our recent achievements in developing quantum chemistry tools for simulating and interpreting vibrational spectra. These encompass the hyper-Raman scattering technique, the resonance Raman spectroscopy, and the vibrational Raman optical activity spectroscopy. These techniques distinguish from the more usual and widely-spread IR absorption and Raman scattering techniques by their nonlinear (hyper-Raman), resonant (resonance Raman), and optical activity (vibrational Raman optical Activity) characteristics. Applications range from model systems to the investigation of solvent effects and of π-conjugated species.

Original language	English
Title of host publication	COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING
Subtitle of host publication	Advances in Computational Science
Publisher	American institute of physics
Pages	30-42
Number of pages	13
Volume	1108
DOIs	https://doi.org/10.1063/1.3117139
Publication status	Published - 1 Jan 2009

Publication series

Name	AIP Conference Proceedings
Publisher	American Institute of Physics
Volume	1108
ISSN (Print)	0094-243X

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10.1063/1.3117139

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abstract = "We review our recent achievements in developing quantum chemistry tools for simulating and interpreting vibrational spectra. These encompass the hyper-Raman scattering technique, the resonance Raman spectroscopy, and the vibrational Raman optical activity spectroscopy. These techniques distinguish from the more usual and widely-spread IR absorption and Raman scattering techniques by their nonlinear (hyper-Raman), resonant (resonance Raman), and optical activity (vibrational Raman optical Activity) characteristics. Applications range from model systems to the investigation of solvent effects and of π-conjugated species.",

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Methods for simulating and interpreting vibrational spectra of molecules. / Champagne, B.; Guthmuller, Julien; Liegeois, V. et al.
COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING: Advances in Computational Science. Vol. 1108 American institute of physics, 2009. p. 30-42 (AIP Conference Proceedings; Vol. 1108).

Research output: Contribution in Book/Catalog/Report/Conference proceeding › Conference contribution

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AU - Guthmuller, Julien

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AU - Quinet, O.

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N2 - We review our recent achievements in developing quantum chemistry tools for simulating and interpreting vibrational spectra. These encompass the hyper-Raman scattering technique, the resonance Raman spectroscopy, and the vibrational Raman optical activity spectroscopy. These techniques distinguish from the more usual and widely-spread IR absorption and Raman scattering techniques by their nonlinear (hyper-Raman), resonant (resonance Raman), and optical activity (vibrational Raman optical Activity) characteristics. Applications range from model systems to the investigation of solvent effects and of π-conjugated species.

AB - We review our recent achievements in developing quantum chemistry tools for simulating and interpreting vibrational spectra. These encompass the hyper-Raman scattering technique, the resonance Raman spectroscopy, and the vibrational Raman optical activity spectroscopy. These techniques distinguish from the more usual and widely-spread IR absorption and Raman scattering techniques by their nonlinear (hyper-Raman), resonant (resonance Raman), and optical activity (vibrational Raman optical Activity) characteristics. Applications range from model systems to the investigation of solvent effects and of π-conjugated species.

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DO - 10.1063/1.3117139

M3 - Conference contribution

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BT - COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING

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Methods for simulating and interpreting vibrational spectra of molecules

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