Go toArchive
Browse byFacets
Bookbag ( 0 )
'Atomic spin densities' in keywords
Results  1 Item
Sorted by   
Publication Year
1993 (1)
1Author    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 
  Similar Items    Find
 TEI-XML for    default:Reihe_A/48/ZNA-1993-48a-0834.pdf 
 Identifier    ZNA-1993-48a-0834 
 Volume    48