Hermet, P. and Bantignies, J.-L. and Rahmani, A. and Sauvajol, J.-L. and Johnson, M.R. and Serein, F. (2005) Far- and mid-infrared of crystalline 2,2′-bithiophene: Ab initio analysis and comparison with infrared response. Journal of Physical Chemistry A, 109 (8). pp. 1684-1691.

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Abstract

Infrared intramolecular vibrations and lattice modes in the crystalline phase of 2,2′-bithiophene (2T) are investigated using the direct method combined with density functional theory (DFT)-based total energy calculations. For the first time, the far- and mid-infrared responses have been calculated from the Γ-point modes and the Born effective charge tensors of the 2T crystalline phase. The relative good agreement between the calculated and experimental infrared spectra allows us to assign the origin of the main features of the experimental spectra, which is of particular interest in the far-infrared domain. These assignments are useful for understanding all the properties of the 2T crystalline phase in which phonon-phonon and electron-phonon interactions play an important role. © 2005 American Chemical Society.

Item Type: Article
Uncontrolled Keywords: Computational methods; Crystal lattices; Infrared transmission; Molecular structure; Molecular vibrations; Neutron scattering; Organic polymers; Phonons; Probability density function; Tensors, Infrared intramolecular vibrations; Infrared response; Intermolecular interactions; Oligothiopenes; Vibrational dynamics, Crystalline materials
Subjects: Chemistry
Divisions: SCIENTIFIC PRODUCTION > Chemistry
Depositing User: Administrateur Eprints Administrateur Eprints
Last Modified: 31 Jan 2020 15:45
URI: http://eprints.umi.ac.ma/id/eprint/2055

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