Projects per year
Abstract
The VROA signatures of different helical conformers of heptasilane have been analyzed using an atomistic approach. Based on ab initio VROA quantities, the decomposition scheme and its representation under the form of group coupling matrices enable us to highlight the dominant role of the Si atoms for the modes studied. The sum of the contributions from H atoms, on the other hand, is generally negligible, often due to compensations, whereas the heteronuclear Si-H contributions can be important. The dominating VROA signatures are mostly associated with collective wagging, rocking, and twisting motions.
Original language | English |
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Pages (from-to) | 309-316 |
Number of pages | 8 |
Journal | Vibrational Spectroscopy |
Volume | 42 |
Issue number | 2 |
DOIs | |
Publication status | Published - 24 Nov 2006 |
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Dive into the research topics of 'Analysis of the VROA signals of helical heptasilanes using an atomistic approach'. 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 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