Far- and Mid-Infrared of Crystalline 2,2'-Bithiophene: Ab Initio Analysis and Comparison with Infrared Response Auteur(s): Hermet P., Bantignies J.-L., Rahmani A., Sauvajol J.-L., Johnson M. R., Serein-Spirau Françoise (Article) Publié: The Journal Of Physical Chemistry A, vol. 109 p.1684-1691 (2005) Texte intégral en Openaccess : Ref HAL: hal-00383901_v1 PMID 16833493 DOI: 10.1021/jp045519m WoS: 000227247900025 Exporter : BibTex | endNote 35 Citations Résumé: 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 Gamma-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 electronphonon interactions play an important role. |