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oaioai:idus.us.es:11441/67609

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

Authors
Publication date
1 January 1985
Publisher
International Union of Crystallography
Doi

    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

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    idUS. Depósito de Investigación Universidad de Sevilla

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    Last time updated on 15/05/2018

    This paper was published in idUS. Depósito de Investigación Universidad de Sevilla.

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