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

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

Research output: Contribution to journalArticle

5 Downloads (Pure)

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 languageEnglish
Pages (from-to)309-316
Number of pages8
JournalVibrational Spectroscopy
Volume42
Issue number2
DOIs
Publication statusPublished - 24 Nov 2006

Fingerprint

Atoms
Decomposition
Compensation and Redress

Cite this

@article{195fa939a0884abbbfe89e0b70ae3235,
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.",
author = "V. Li{\'e}geois and O. Quinet and B. Champagne and J. Haesler and G. Zuber and W. Hug",
note = "Copyright 2008 Elsevier B.V., All rights reserved.",
year = "2006",
month = "11",
day = "24",
doi = "10.1016/j.vibspec.2006.05.026",
language = "English",
volume = "42",
pages = "309--316",
journal = "Vibrational Spectroscopy",
issn = "0924-2031",
publisher = "Elsevier",
number = "2",

}

Analysis of the VROA signals of helical heptasilanes using an atomistic approach. / Liégeois, V.; Quinet, O.; Champagne, B.; Haesler, J.; Zuber, G.; Hug, W.

In: Vibrational Spectroscopy, Vol. 42, No. 2, 24.11.2006, p. 309-316.

Research output: Contribution to journalArticle

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.

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.

UR - http://www.scopus.com/inward/record.url?scp=33751091760&partnerID=8YFLogxK

U2 - 10.1016/j.vibspec.2006.05.026

DO - 10.1016/j.vibspec.2006.05.026

M3 - Article

AN - SCOPUS:33751091760

VL - 42

SP - 309

EP - 316

JO - Vibrational Spectroscopy

JF - Vibrational Spectroscopy

SN - 0924-2031

IS - 2

ER -