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Theoretical Chemistry in Belgium pp 225–239Cite as

Implementation in the Pyvib2 program of the localized mode method and application to a helicene

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Part of the book series: Highlights in Theoretical Chemistry ((HITC,volume 6))

Abstract

In this paper, after reviewing key elements for simulating and interpreting IR, Raman, VCD, and ROA spectra, as well as after describing the localized mode procedure, we present a graphical user interface to carry out the normal mode localizations and we illustrate its application on the ROA spectra of the [19]helicene molecule. The overall procedure consists of four steps, and therefore, a specific interface has been designed for each of them. The first and most important part of the procedure is the selection of the mode ensemble under which the localization procedure is performed. Then, during our stepby- step guided tour of the localized mode procedure in Pyvib2, we highlight the importance of the ordering of the localized modes and the importance to set correctly the phase factor between the localized modes. Finally, the vibrational coupling matrix (\(\boldsymbol{\tilde{\Omega}}\) ), the intensity coupling matrix (Ĩ), and the unitary transformation matrix (U) can be analyzed from their representation in the different panels. The ROA spectrum of the [19]helicene molecule is dominated by the positive peaks associated with two normal modes. From the localized mode procedure, we have identified the atomic displacements of these modes as a few-node combination of localized modes characterized by atomic displacements that look like the motion of a “claw”.

Published as part of the special collection of articles celebrating theoretical and computational chemistry in Belgium

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Author information

Authors and Affiliations

  1. Laboratoire de Chimie Théorique, Facultés Universitaires Notre-Dame de la Paix, rue de Bruxelles, 61, 5000, Namur, Belgium

    Vincent Liégeois & Benoît Champagne

Authors
  1. Vincent Liégeois
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  2. Benoît Champagne
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Corresponding author

Correspondence to Vincent Liégeois .

Editor information

Editors and Affiliations

  1. Laboratory of Theoretical Chemistry, University of Namur, Namur, Belgium

    Benoît Champagne

  2. Research Group of Theoretical Chemistry and Molecular Modeling, Hasselt University, Diepenbeek, Belgium

    Michael S. Deleuze

  3. Faculteit Wetenschappen, Free University of Brussels, Brussels, Belgium

    Frank De Proft

  4. Laboratory of Crystal Engineering Inst.of Condensed Matter and Nanoscience, Catholic University of Louvain, Louvain-La-Neuve, Belgium

    Tom Leyssens

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Liégeois, V., Champagne, B. (2014). Implementation in the Pyvib2 program of the localized mode method and application to a helicene. In: Champagne, B., Deleuze, M., De Proft, F., Leyssens, T. (eds) Theoretical Chemistry in Belgium. Highlights in Theoretical Chemistry, vol 6. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-41315-5_19

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