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  • 1
    Electronic Resource
    Electronic Resource
    The projection of molecular charge density into spherical atoms. II. An application to X-ray diffraction data (1978)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 34 (1978), S. 648-651 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Standard density basis functions for hydrogen and the first-row atoms have been converted to K-shell and L- shell scattering factors. With the K shell fixed at two electrons, these scattering factors have been used for atomic-charge analysis of X-ray structure factors by the method of least squares. Results for cyanuric acid and uracil are given. The net charges for these cyclic amides are in reasonable agreement. It is recommended that scattering factors here be used for atomic-charge analysis of first-row atoms in routine structure refinements of chemically related molecular crystals.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0567739478001382
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