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1994 (1)
1993 (1)
1Author    P. Blaha, K. Schwarz, P. Dufek, G. Vielsack, W. WeberRequires cookie*
 Title    The Breathing Mode of B a B i0 3: Electric Field Gradient and Total Energy Calculations  
 Abstract    We present ab initio full-potential linearized augmented plane wave (LAPW) band structure calculations for BaBiOa. We focus on total energies and electric field gradients at the oxygen site and present results for the breathing mode in the experimentally observed cubic and monoclinic struc­ tures of doped and undoped Baj _JC K xB i0 3. 
  Reference    Z. Naturforsch. 49a, 129—132 (1994); received 
  Published    1994 
  Keywords    B aB i03, Total energy, Electric field gradient, Energy band structure, Breathing mode 
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 TEI-XML for    default:Reihe_A/49/ZNA-1994-49a-0129.pdf 
 Identifier    ZNA-1994-49a-0129 
 Volume    49 
2Author    Wolfhard Koch, Klaus Neymeyr, Markus Pernpointner, Barbara Schaper, Klaus StreckerRequires cookie*
 Title    Simplified Non-Empirical Unrestricted Hartree-Fock Approximation (SUHF) for the Calculation of Electronic Ground State Properties of Molecules with Closed and Open Valence Shells. II. Diatomic Molecules  
 Abstract    A comparison of numerical Simplified Unrestricted Hartree-Fock (SUHF) results (electronic ground state configurations, total energies, first ionization potentials, atomic charges, atomic spin densities of diatomic molecules) with those of equivalent standard calculations suggests the appli-cability of the non-empirical but drastically simplified procedure. SUHF may even approach ab ini-tio quality obtained with simple (STO-3G) contracted Gaussian basis sets. 
  Reference    Z. Naturforsch. 48a, 834—839 (1993); received March 23 1993 
  Published    1993 
  Keywords    Simplified Unrestricted Hartree-Fock approximation (SUHF), Diatomic molecules, Electronic ground state configurations, Total energies, First ionization potentials, Atomic charges, Atomic spin densities 
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 TEI-XML for    default:Reihe_A/48/ZNA-1993-48a-0834.pdf 
 Identifier    ZNA-1993-48a-0834 
 Volume    48