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1993 (2)
1Author    Helmut BirkRequires cookie*
 Title    The Diode Laser Spectrum of Bromine Monofluoride (BrF) in the Ground Electronic State  
 Abstract    The infrared absorption spectra of the two isotopic forms of bromine monofluoride in natural abundance (79 BrF: 50.54%, 81 BrF: 49.46%) in their ground electronic state (^T) have been measured, using a diode laser spectrometer. These data were fitted along with the published infrared and microwave spectra to produce an improved set of Dunham F-parameters and a set of mass-indepen-dent parameters. Also, the coefficients of the Dunham potential function of bromine monofluoride were determined by a direct fit to the experimental data. 
  Reference    Z. Naturforsch. 48a, 581—583 (1993); received February 28 1993 
  Published    1993 
  Keywords    Infrared spectroscopy, Laser spectroscopy, Diatomic molecule, BrF, Dunham parameters 
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 TEI-XML for    default:Reihe_A/48/ZNA-1993-48a-0581.pdf 
 Identifier    ZNA-1993-48a-0581 
 Volume    48 
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