Electronic Resource
[S.l.]
:
International Union of Crystallography (IUCr)
Acta crystallographica
44 (1988), S. 554-558
ISSN:
1600-5724
Source:
Crystallography Journals Online : IUCR Backfile Archive 1948-2001
Topics:
Chemistry and Pharmacology
,
Geosciences
,
Physics
Notes:
The temperature factors of Cd and Zn for h00 reflexions calculated by numerical Fourier transformation are compared with the temperature factors determined with the help of series expansion of the anharmonic term of the probability density function (p.d.f.). The anharmonic parameters used have been derived by least-squares fit of measured Bragg intensities in the framework of the anharmonic one-particle potential (OPP) model. For Cd a deviation of up to 7% is found for the results obtained for the symmetric part and up to 50% for the antisymmetric part of the temperature factor. It is shown that numerical Fourier transformation of the p.d.f. using the anharmonic parameters given in the literature for Zn, is not always possible, because the p.d.f. is divergent for some of these parameters.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1107/S0108767388002995
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