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  • 1
    Electronic Resource
    Electronic Resource
    Accuracy and limitations of the pseudopotential method (1974)
    Springer
    Theoretical chemistry accounts 34 (1974), S. 263-275 
    Details
    ISSN: 1432-2234
    Keywords: Pseudopotentials ; Model potentials ; Valence shell calculations ; Atoms, SCF-calculations of ∼
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Two model potential approximations to the pseudopotential operator are discussed. Suitable simple expressions for an atomic model potential with angular projection are given, the parameter values of which can be fitted to reproduce the Rydberg series rather accurately. Calculations on atomic states with several valence electrons from the first two and a half rows of the periodic system show that energies of chemical interest are accurate to 0.0–0.2 eV. The pseudo-wave functions have an accuracy of a few %.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00553752
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Accuracy and limitations of the pseudopotential method (1974)
    Springer
    Theoretical chemistry accounts 34 (1974), S. 263-275 
    Details
    ISSN: 1432-2234
    Keywords: Pseudopotentials ; Model potentials ; Valence shell calculations ; Atoms, SCF-calculations of ∼
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Two model potential approximations to the pseudopotential operator are discussed. Suitable simple expressions for an atomic model potential with angular projection are given, the parameter values of which can be fitted to reproduce the Rydberg series rather accurately. Calculations on atomic states with several valence electrons from the first two and a half rows of the periodic system show that energies of chemical interest are accurate to 0.0–0.2 eV. The pseudo-wave functions have an accuracy of a few %.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02399014
    Location Call Number Expected Availability
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    Paper (German National Licenses)
    Fulltext
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