Methods for simulating and interpreting vibrational spectra of molecules

Research output: Contribution in Book/Catalog/Report/Conference proceedingConference 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 languageEnglish
Title of host publicationCOMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING
Subtitle of host publicationAdvances in Computational Science
PublisherAmerican institute of physics
Pages30-42
Number of pages13
Volume1108
DOIs
Publication statusPublished - 1 Jan 2009

Publication series

NameAIP Conference Proceedings
PublisherAmerican Institute of Physics
Volume1108
ISSN (Print)0094-243X

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Vibrational spectra
Raman scattering
Quantum chemistry
Molecules
Raman spectroscopy
Spectroscopy

Cite this

Champagne, B., Guthmuller, J., Liegeois, V., & Quinet, O. (2009). Methods for simulating and interpreting vibrational spectra of molecules. In COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING: Advances in Computational Science (Vol. 1108, pp. 30-42). (AIP Conference Proceedings; Vol. 1108). American institute of physics. https://doi.org/10.1063/1.3117139
Champagne, B. ; Guthmuller, Julien ; Liegeois, V. ; Quinet, O. / Methods for simulating and interpreting vibrational spectra of molecules. COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING: Advances in Computational Science. Vol. 1108 American institute of physics, 2009. pp. 30-42 (AIP Conference Proceedings).
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Champagne, B, Guthmuller, J, Liegeois, V & Quinet, O 2009, Methods for simulating and interpreting vibrational spectra of molecules. in COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING: Advances in Computational Science. vol. 1108, AIP Conference Proceedings, vol. 1108, American institute of physics, pp. 30-42. https://doi.org/10.1063/1.3117139

Methods for simulating and interpreting vibrational spectra of molecules. / Champagne, B.; Guthmuller, Julien; Liegeois, V.; Quinet, O.

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 proceedingConference contribution

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Champagne B, Guthmuller J, Liegeois V, Quinet O. Methods for simulating and interpreting vibrational spectra of molecules. In COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING: Advances in Computational Science. Vol. 1108. American institute of physics. 2009. p. 30-42. (AIP Conference Proceedings). https://doi.org/10.1063/1.3117139