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First- and Second-Order Thermal Diffuse Scattering (TDS) Intensity in Molecular Crystals: Influence on Crystal Structure Parameters
dc.creator | Criado Vega, Alberto | es |
dc.creator | Conde Amiano, Alejandro | es |
dc.creator | Márquez Delgado, Rafael | es |
dc.date.accessioned | 2017-12-13T15:48:19Z | |
dc.date.available | 2017-12-13T15:48:19Z | |
dc.date.issued | 1985 | |
dc.identifier.citation | Criado Vega, A., Conde Amiano, A. y Márquez, R. (1985). First- and Second-Order Thermal Diffuse Scattering (TDS) Intensity in Molecular Crystals: Influence on Crystal Structure Parameters. Acta crystallographica. Section A, 41 (SEP), 491-494. | |
dc.identifier.issn | 0108-7673 | es |
dc.identifier.uri | http://hdl.handle.net/11441/67613 | |
dc.description.abstract | First- and second-order thermal diffuse scattering (TDS) intensities are calculated in the long-wave approximation allowing for dispersion (LWD) in monoclinic phenothiazine from polarization vectors and lattice-mode frequencies obtained from lattice dynamical calculations within the harmonic approximation and the external Born-von K~irmfin formalism using an atom-atom potential function in the form V(r) =-A/r6+ B exp (-Cr). The influence of firstand second-order TDS intensity on electronic density maps is analysed and compared. Least-squares refinements of positional and thermal parameters are carried out in different ranges of sin 0/A taking into account both first- and second-order TDS contributions and the results are discussed. | 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 (SEP), 491-494. | |
dc.rights | Attribution-NonCommercial-NoDerivatives 4.0 Internacional | * |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/4.0/ | * |
dc.title | First- and Second-Order Thermal Diffuse Scattering (TDS) Intensity in Molecular Crystals: Influence on Crystal Structure Parameters | 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/S0108767385001040 | es |
dc.identifier.doi | 10.1107/S0108767385001040 | es |
idus.format.extent | 4 p. | es |
dc.journaltitle | Acta crystallographica. Section A | es |
dc.publication.volumen | 41 | es |
dc.publication.issue | SEP | es |
dc.publication.initialPage | 491 | es |
dc.publication.endPage | 494 | es |
Ficheros | Tamaño | Formato | Ver | Descripción |
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First- and Second-Order Thermal ... | 474.8Kb | [PDF] | Ver/ | |