Analysis of the VROA signals of helical heptasilanes using an atomistic approach

V. Liégeois, O. Quinet, B. Champagne, J. Haesler, G. Zuber, W. Hug

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Résumé

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.
langue originaleAnglais
Pages (de - à)309-316
Nombre de pages8
journalVibrational Spectroscopy
Volume42
Numéro de publication2
Les DOIs
étatPublié - 24 nov. 2006

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Atoms
Decomposition
Compensation and Redress

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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.",
author = "V. Li{\'e}geois and O. Quinet and B. Champagne and J. Haesler and G. Zuber and W. Hug",
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Analysis of the VROA signals of helical heptasilanes using an atomistic approach. / Liégeois, V.; Quinet, O.; Champagne, B.; Haesler, J.; Zuber, G.; Hug, W.

Dans: Vibrational Spectroscopy, Vol 42, Numéro 2, 24.11.2006, p. 309-316.

Résultats de recherche: Contribution à un journal/une revueArticle

TY - JOUR

T1 - Analysis of the VROA signals of helical heptasilanes using an atomistic approach

AU - Liégeois, V.

AU - Quinet, O.

AU - Champagne, B.

AU - Haesler, J.

AU - Zuber, G.

AU - Hug, W.

N1 - Copyright 2008 Elsevier B.V., All rights reserved.

PY - 2006/11/24

Y1 - 2006/11/24

N2 - 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.

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