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

Vincent Liégeois; O. Quinet; Benoît Champagne; J. Haesler; G. Zuber; W. Hug

doi:10.1016/j.vibspec.2006.05.026

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

Vincent Liégeois, O. Quinet, Benoît Champagne, J. Haesler, G. Zuber, W. Hug

Unit of theoretical and structural physico-chemistry

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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.

Original language	English
Pages (from-to)	309-316
Number of pages	8
Journal	Vibrational Spectroscopy
Volume	42
Issue number	2
DOIs	https://doi.org/10.1016/j.vibspec.2006.05.026
Publication status	Published - 24 Nov 2006

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10.1016/j.vibspec.2006.05.026

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title = "Analysis of the VROA signals of helical heptasilanes using an atomistic approach",

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.",

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year = "2006",

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AU - Liégeois, Vincent

AU - Quinet, O.

AU - Champagne, Benoît

AU - Haesler, J.

AU - Zuber, G.

AU - Hug, W.

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.

AB - 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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JO - Vibrational Spectroscopy

JF - Vibrational Spectroscopy

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

Abstract

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Development of the ISCF Center

High Performance Computing Technology Platform

A vibrational Raman Optical Activity study of helical oligomers

Elaboration of quantum chemistry methods for predicting and interpreting vibrational Raman optical activity: applications to helical structures

Cite this

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

Abstract

Access to Document

Other files and links

Embargoed Document

Fingerprint

Projects

Development of the ISCF Center

Equipment

High Performance Computing Technology Platform

Student theses

A vibrational Raman Optical Activity study of helical oligomers

Elaboration of quantum chemistry methods for predicting and interpreting vibrational Raman optical activity: applications to helical structures

Cite this