Lattice  Dynamical  Calculation  of  First-Order  Thermal  Diffuse  Scattering  in  Phenothiazine

Criado Vega, Alberto; Conde Amiano, Alejandro; Márquez Delgado, Rafael

doi:10.1107/S0108767385000319

Artículo

dc.creator	Criado Vega, Alberto	es
dc.creator	Conde Amiano, Alejandro	es
dc.creator	Márquez Delgado, Rafael	es
dc.date.accessioned	2017-12-13T14:52:18Z
dc.date.available	2017-12-13T14:52:18Z
dc.date.issued	1985
dc.identifier.citation	Criado Vega, A., Conde Amiano, A. y Márquez, R. (1985). Lattice Dynamical Calculation of First-Order Thermal Diffuse Scattering in Phenothiazine. Acta crystallographica. Section A, 41 (MAR), 158-163.
dc.identifier.issn	0108-7673	es
dc.identifier.uri	http://hdl.handle.net/11441/67609
dc.description.abstract	A computer program has been developed to calculate first-order thermal diffuse scattering (TDS) intensity from eigenvectors and eigenvalues of the dynamical matrix obtained within the harmonic approximation with an atom-atom potential function and the external Born-yon Kfirmfin formalism. It is applied to monoclinic phenothiazine and correction factors of Bragg intensities due to TDS contribution are calculated and compared with the long-wave approximation. A Fourier difference synthesis is performed in order to reveal the influence of TDS contributions in electron density maps. A least-squares process is carried out to obtain the changes in structural parameters due to TDS contribution.	es
dc.format	application/pdf	es
dc.language.iso	eng	es
dc.publisher	International Union of Crystallography	es
dc.relation.ispartof	Acta crystallographica. Section A, 41 (MAR), 158-163.
dc.rights	Attribution-NonCommercial-NoDerivatives 4.0 Internacional	*
dc.rights.uri	http://creativecommons.org/licenses/by-nc-nd/4.0/	*
dc.title	Lattice Dynamical Calculation of First-Order Thermal Diffuse Scattering in Phenothiazine	es
dc.type	info:eu-repo/semantics/article	es
dcterms.identifier	https://ror.org/03yxnpp24
dc.type.version	info:eu-repo/semantics/publishedVersion	es
dc.rights.accessRights	info:eu-repo/semantics/openAccess	es
dc.contributor.affiliation	Universidad de Sevilla. Departamento de Física de la Materia Condensada	es
dc.relation.publisherversion	http://dx.doi.org/10.1107/S0108767385000319	es
dc.identifier.doi	10.1107/S0108767385000319	es
idus.format.extent	6 p.	es
dc.journaltitle	Acta crystallographica. Section A	es
dc.publication.volumen	41	es
dc.publication.issue	MAR	es
dc.publication.initialPage	158	es
dc.publication.endPage	163	es

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