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