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

Unite de recherche en chimie physique, theorique et structurale

Résultats de recherche: Contribution dans un livre/un catalogue/un rapport/dans les actes d'une conférence › Article dans les actes d'une conférence/un colloque

Résumé

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.

langue originale	Anglais
titre	COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING
Sous-titre	Advances in Computational Science
Editeur	American institute of physics
Pages	30-42
Nombre de pages	13
Volume	1108
Les DOIs	https://doi.org/10.1063/1.3117139
Etat de la publication	Publié - 1 janv. 2009

Série de publications

Nom	AIP Conference Proceedings
Editeur	American Institute of Physics
Volume	1108
ISSN (imprimé)	0094-243X

Accès au document

10.1063/1.3117139

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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).

Résultats de recherche: Contribution dans un livre/un catalogue/un rapport/dans les actes d'une conférence › Article dans les actes d'une conférence/un colloque

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Methods for simulating and interpreting vibrational spectra of molecules

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