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1993 (1)
1Author    Renzo Restori, Dieter SchwarzenbachRequires cookie*
 Title    X-Ray Diffraction Study of the Electron Density and Anharmonicity in K 2 PtCl 6  
 Abstract    X-ray diffraction data in heavy-atom compounds may be sensitive to anharmonic atomic displacements, since the large core electron densities result in appreciable scattering amplitudes at large reciprocal distances. Since bonding electron densities may also exhibit sharp features affecting high-order reflections, they may be difficult to distinguish from anharmonic effects. We have ana-lyzed an accurate room-temperature single-crystal X-ray data set of K 2 PtCl 6 using least-squares anharmonic displacement and charge density formalisms. The Hirshfeld charge density formalism, which has successfully been applied to many light-atom structures, fails to parametrize satisfactorily the data, whereas the electron densities at K and CI are easily accounted for by an anharmonic Gram-Charlier expansion to 4th order. Densities around Pt are parametrized only by a combination of anharmonicity and charge density formalisms. If economical parametrizations of the experimental data are preferred to more complicated ones, anharmonicity may be conjectured to play an impor-tant role while the main bonding feature consists of a preferential occupation of the 5d-orbitals of Pt with t 2g symmetry. 
  Reference    Z. Naturforsch. 48a, 12—20 (1993); received December 19 1991 
  Published    1993 
  Keywords    Charge density, Thermal motion, Anharmonicity, X-ray diffraction, d-orbitals 
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 TEI-XML for    default:Reihe_A/48/ZNA-1993-48a-0012.pdf 
 Identifier    ZNA-1993-48a-0012 
 Volume    48