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Ab initio HF and DFT calculation of the second order NLO response of tetrathiafulvalene and 1,3‐dithiole derivatives

AuthorsAndreu, Raquel; Blesa, María Jesús; Franco, Santiago; Garín, Javier; Orduna, Jesús
KeywordsAb initio
Density functional theory
Issue DateSep-2007
CitationICCMSE 2007
AbstractThe nonlinear optical properties of new tetrathiafulvalenes and 1,3-dithioles have been studied using first principle methods. The higher hyperpolarizabilities of the extended 1,3-dithioles compared to Tetrathiafulvalene analogs are explained on the basis of the less localized HOMO of the former giving rise to higher transition dipole moments and a more pronounced decrease of the HOMO-LUMO gap on chain extension.
DescriptionTrabajo presentado a la "International Conference of Computational Methods in Sciences and Engineering (ICCMSE)" celebrada del 25 al 30 de Septiembre en Grecia.-- Publicado en: AIP Conf. Proc. 963, pp. 326-329; doi:http://dx.doi.org/10.1063/1.2836075
Publisher version (URL)http://www.iccmse.org/ICCMSE2007/
Appears in Collections:(ICMA) Comunicaciones congresos
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