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  • 1995-1999  (1)
  • 1985-1989  (1)
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  • 1
    Electronic Resource
    Electronic Resource
    Crystal structure and charge density of 4-methylpyridine (C6H7N) at 120 K (1985)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 83 (1985), S. 273-279 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: 4-Methylpyridine (C6H7N) has been studied at 120 K by combined x-ray and neutron diffraction. It crystallizes in the space group I41a: a=7.618(5) A(ring), c=18.635(10) A(ring), and Z=8. The crystal structure was solved by direct methods and refined to RF =0.059 (x-ray data) and RF =0.035 (neutron data), respectively, after reducing the intensities of the meroedrically twinned crystals. The resulting X–N synthesis agrees well with the theoretically calculated (4-31G+BF) dynamic electron deformation density.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.449820
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Accurate elastic scattering factors for lithium to argon based on correlated wavefunctions (1995)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 51 (1995), S. 171-177 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Elastic scattering factors (or atomic form factors) f (s) for Li to Ar have been derived in the first Born approximation from ab initio MR-SDCI (multireference singly and doubly excited configuration interaction) calculations which recover between 90 and 99% of the estimated total correlation energy. The correlation effects on f (s) are contrasted with the relativistic effects known from the literature. Atomic form factors are presented that take into account correlation and relativistic contributions in an additive manner.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0108767394009748
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    Paper (German National Licenses)
    Fulltext
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