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  • 1975-1979  (2)
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  • 1
    Electronic Resource
    Electronic Resource
    Convergence of Brillouin zone summations (1978)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 34 (1978), S. 823-824 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: A simple method to overcome convergence problems in Brillouin zone summations of lattice dynamical properties is proposed, which makes use of evenly spread sample points and gives a special treatment to points close to the Brillouin zone origin.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0567739478001667
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
    Fulltext
  • 2
    Electronic Resource
    Electronic Resource
    Thermal diffuse scattering for molecular crystals: errors in X-ray diffraction intensities and atomic parameters (1979)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 35 (1979), S. 675-684 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: First-order TDS calculations have been made for naphthalene at 100 K to judge the suitability of different models for calculating TDS corrections used in practice. It appears that a long-wave model which takes account of the non-linearity of the frequency dispersion, gives about the same corrections for structural parameters as the lattice dynamical model for rigid body molecules and harmonic vibrations. Longwave models with linear frequency dispersion give an overcorrection of the errors. For second-order TDS no explicit comparison of the models has been possible, but rough estimates show that the comparison made for first-order TDS is also valid in good approximation for the total TDS.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0567739479001558
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
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