Article
Lattice Dynamical Calculation of First-Order Thermal Diffuse Scattering in Phenothiazine
Author/s | Criado Vega, Alberto
Conde Amiano, Alejandro Márquez Delgado, Rafael |
Department | Universidad de Sevilla. Departamento de Física de la Materia Condensada |
Publication Date | 1985 |
Deposit Date | 2017-12-13 |
Published in |
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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 ... 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. |
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. |
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