Article
Lattice-Dynamical Calculation of Second-Order Thermal Diffuse Scattering in Molecular Crystals
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 procedure has been developed to calculate
second-order thermal diffuse scattering (TDS)
intensity for molecular crystals from latticedynamical
calculations with an atom-atom potential
in the Born-von K~irmfin ... A computer procedure has been developed to calculate second-order thermal diffuse scattering (TDS) intensity for molecular crystals from latticedynamical calculations with an atom-atom potential in the Born-von K~irmfin formalism. It is applied to monoclinic phenothiazine and different contributions to second-order TDS intensity, acoustic-acoustic, acoustic-optic and optic-optic, are compared. Calculations are also performed in the long-wave approximation allowing for dispersion (LWD) and correction factors of Bragg intensities due to TDS contribution in the LWD approximation are, generally but not always, lower than lattice-dynamical ones; the ratio between LWD and 'exact' factors ranges from 0.4 to 1.4 for reflections considered. |
Citation | Criado Vega, A., Conde Amiano, A. y Márquez, R. (1985). Lattice-Dynamical Calculation of Second-Order Thermal Diffuse Scattering in Molecular Crystals. Acta crystallographica. Section A, 41 (JUL), 316-320. |
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