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2000 (1)
1992 (1)
1Author    Z. Akdeniz, M. P. TosiRequires cookie*
 Title    Static and Dynamic Structure of AU 2 C1 6 , AUA1C1 6 and AuFeCl 6 Clusters  
 Abstract    Fourfold coordination of trivalent metal ions by chlorines in molecular dimers changes from tetrahedral in A1 2 C1 6 and Fe 2 Cl 6 to planar in Au 2 Cl 6 . Within an ionic model we interpret this transition in the stable molecular shape as due to the quadrupolar polarizability of the gold(III) ion. We also demonstrate within the same model that a mixed tetrahedral-planar coordination is stable in AUA1C1 6 and AuFeCl 6 clusters. Quantitative comparisons are presented for the calculated molecular structures and vibrational frequencies against the available experimental data from crystalline diffraction and from Raman spectra of the crystal and of vapours. 
  Reference    Z. Naturforsch. 55a, 495—198 (2000); received February 12 2000 
  Published    2000 
  Keywords    Ionic Clusters, Molecular Vapours, Molecular Crystals 
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 TEI-XML for    default:Reihe_A/55/ZNA-2000-55a-0495.pdf 
 Identifier    ZNA-2000-55a-0495 
 Volume    55 
2Author    Karlheinz Schwarz, Peter BlahaRequires cookie*
 Title    Ab initio Calculations of the Electric Field Gradients in Solids in Relation to the Charge Distribution  
 Abstract    A first principles method for the computation of electric field gradients (EFGs) is illustrated for various solids. This scheme is based on self-consistent energy band-structure calculations by the full potential linearized augmented plan wave (FLAPW) method which provides the electronic charge density including all polarization effects. By numerically solving Poisson's equation we obtain the Coulomb potential in a form which allows to compute the EFG directly. Our method is demon-strated for insulators (Cu20), metals (hcp-Zn), supercondutors (YBa2Cu3Ö7) and molecular crystals (Cl2, Br2, I2). 
  Reference    Z. Naturforsch. 47a, 197—202 (1992); received August 3 1991 
  Published    1992 
  Keywords    Band-structure calculation, Electric field gradient, Nuclear quadrupole interaction, Molecular crystals, High-Tc superconductors 
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 TEI-XML for    default:Reihe_A/47/ZNA-1992-47a-0197.pdf 
 Identifier    ZNA-1992-47a-0197 
 Volume    47