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

Liégeois, Vincent ; Quinet, Olivier ; Champagne, Benoît ; Haesler, Jacques ; Zuber, Gérard ; Hug, Werner

In: Vibrational Spectroscopy, 2006, vol. 42, no. 2, p. 309-316

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...