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

Andreu, Raquel; Blesa, María Jesús; Franco, Santiago; Garín, Javier; Orduna, Jesús

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Campo DC	Valor	Lengua/Idioma
dc.contributor.author	Andreu, Raquel	-
dc.contributor.author	Blesa, María Jesús	-
dc.contributor.author	Franco, Santiago	-
dc.contributor.author	Garín, Javier	-
dc.contributor.author	Orduna, Jesús	-
dc.date.accessioned	2013-05-14T09:01:02Z	-
dc.date.available	2013-05-14T09:01:02Z	-
dc.date.issued	2007-09	-
dc.identifier.citation	ICCMSE 2007	es_ES
dc.identifier.uri	http://hdl.handle.net/10261/76019	-
dc.description	Trabajo 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	es_ES
dc.description.abstract	The 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.	es_ES
dc.description.sponsorship	Financial support from MEC-FEDER (CTQ2005-01368) and Gobierno de Aragón-Fondo Social europeo (E-39) is acknowledged.	es_ES
dc.language.iso	eng	es_ES
dc.rights	openAccess	es_ES
dc.subject	Ab initio	es_ES
dc.subject	Density functional theory	es_ES
dc.title	Ab initio HF and DFT calculation of the second order NLO response of tetrathiafulvalene and 1,3‐dithiole derivatives	es_ES
dc.type	comunicación de congreso	es_ES
dc.description.peerreviewed	Peer reviewed	es_ES
dc.relation.publisherversion	http://www.iccmse.org/ICCMSE2007/	es_ES
dc.type.coar	http://purl.org/coar/resource_type/c_5794	es_ES
item.languageiso639-1	en	-
item.fulltext	With Fulltext	-
item.openairecristype	http://purl.org/coar/resource_type/c_18cf	-
item.cerifentitytype	Publications	-
item.grantfulltext	open	-
item.openairetype	comunicación de congreso	-
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