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First- and Second-Order Thermal Diffuse Scattering (TDS) Intensity in Molecular Crystals: Influence on Crystal Structure Parameters

 

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Opened Access First- and Second-Order Thermal Diffuse Scattering (TDS) Intensity in Molecular Crystals: Influence on Crystal Structure Parameters
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Author: Criado Vega, Alberto
Conde Amiano, Alejandro
Márquez Delgado, Rafael
Department: Universidad de Sevilla. Departamento de Física de la Materia Condensada
Date: 1985
Published in: Acta crystallographica. Section A, 41 (SEP), 491-494.
Document type: Article
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.
Cite: 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.
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URI: http://hdl.handle.net/11441/67613

DOI: 10.1107/S0108767385001040

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