ISSN:
1600-5724
Source:
Crystallography Journals Online : IUCR Backfile Archive 1948-2001
Topics:
Chemistry and Pharmacology
,
Geosciences
,
Physics
Notes:
A computer procedure has been developed to calculate second-order thermal diffuse scattering (TDS) intensity for molecular crystals from lattice-dynamical calculations with an atom-atom potential in the Born-von Kármán 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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1107/S0108767385000691
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