Projects per year
Abstract
Using theoretical simulations based on Hartree-Fock and density-functional theory calculations, the simulated vibrational Raman optical activity spectra of helical conformers of heptasilane are shown to present signatures sensitive to the helicity. These signatures are associated with collective wagging, twisting, and rocking motions. These simulated spectra have been obtained by combining analytical and numerical differentiation procedures to evaluate the geometry derivatives of the optical tensors entering into the expressions of the vibrational Raman optical activity intensities. From an investigation of basis set and electron correlation effects, it is shown that, like for local vibrations, diffuse functions are compulsory for evaluating the vibrational Raman optical activity intensities of collective vibrational motions.
Original language | English |
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Journal | Journal of chemical physics |
Volume | 122 |
Issue number | 21 |
DOIs | |
Publication status | Published - 1 Jun 2005 |
Fingerprint
Dive into the research topics of 'Vibrational Raman optical activity as a mean for revealing the helicity of oligosilanes: A quantum chemical investigation'. Together they form a unique fingerprint.Projects
- 1 Finished
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Development of the ISCF Center
CHAMPAGNE, B., VIGNERON, J., DERYCKE, I., FRIPIAT, J., Lambin, P., Schievekamp, I., Vercauteren, D., Wautelet, F. & Wouters, J.
1/01/95 → 31/12/12
Project: Research
Equipment
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High Performance Computing Technology Platform
Benoît Champagne (Manager)
Technological Platform High Performance ComputingFacility/equipment: Technological Platform
Student theses
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A vibrational Raman Optical Activity study of helical oligomers
Author: Liégeois, V., 2006Supervisor: Champagne, B. (Supervisor)
Student thesis: DEA types › DEA in Chemistry
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Elaboration d'une méthode de simulation des spectres d'activité optique Raman vibrationnelle
Author: Liégeois, V., 2004Supervisor: Champagne, B. (Supervisor)
Student thesis: Master types › Master in Chemistry
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Elaboration of quantum chemistry methods for predicting and interpreting vibrational Raman optical activity: applications to helical structures
Author: Liégeois, V., 19 Jun 2008Supervisor: Thiry, P. (Jury), Verbiest, T. (External person) (Jury), Hug, W. (External person) (Jury), Ruud, K. (External person) (Jury), Su, B. L. (Jury) & Champagne, B. (Supervisor)
Student thesis: Doc types › Doctor of Sciences