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
