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

 

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Opened Access Lattice Dynamical Calculation of First-Order Thermal Diffuse Scattering in Phenothiazine
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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 (MAR), 158-163.
Document type: Article
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.
Cite: 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.
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URI: http://hdl.handle.net/11441/67609

DOI: 10.1107/S0108767385000319

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