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Lattice dynamical calculation of first-order thermal diffuse scattering in phenothiazine (1985)

Criado, A. ; Conde, A. ; Márquez, R.

[S.l.] : International Union of Crystallography (IUCr)

Acta crystallographica 41 (1985), S. 158-163

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ISSN: 1600-5724

Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001

Topics: Chemistry and Pharmacology , Geosciences , Physics

Notes: 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-von Kármán 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.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1107/S0108767385000319

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