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  • 1
    Electronic Resource
    Electronic Resource
    Core-valence correlation potentials based on density functional theory. Applications to valence-electron-only calculations on Na and K diatomics (1989)
    Springer
    The European physical journal 13 (1989), S. 355-361 
    Details
    ISSN: 1434-6079
    Keywords: 31.20 ; 36.40
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract The core-valence correlation potential has been derived for Na and K employing atomic calculations which make use of the density functional formula worked out by Lee, Yang and Parr based on Colle-Salvetti approach. The numerical potential is fitted with a small number of Gaussians leading to a very simple expression for an one-electron corevalence correlation operatorŴ cv . The core-valence correlation corrections can be computed by applyingŴ cv on a quite general class of wavefunctions. Applications of theŴ cv operator within the framework of valence-electron-only calculations using effective Hamiltonians are presented for Na and K atoms, for Na2, K2, NaK and their cations. Almost all the corrections calculated for the physical properties due to the core-valence correlation lead to results which are in good agreement with those obtained from much more sophisticated treatments and experimental data.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01398902
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Quantum molecular interpretation of absorption spectra of small alkali metal clusters (1991)
    Springer
    The European physical journal 19 (1991), S. 37-41 
    Details
    ISSN: 1434-6079
    Keywords: 36.40 +d ; 33.20.Uf ; 31.20.−d
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract The ab initio CI study of excited states of alkali metal clusters accounts for spectroscopical patterns obtained from the photodepletion spectra of the neutral or cationic species, predicts the excitation energies and transition intensities in the complete agreement with the measured quantities and permits an assignment of the cluster structures. The calculated optical spectra for various clusters with 4 and 8 valence electrons are compared: Na4, Li4, LiNa3; Na8 and Na 9 + . A molecular interpretation of the rich spectra of tetramers as well as of the dominant intense transitions located at ∼2.5–2.7 eV in the case of Na8 and Na 9 + with the weak fine structure shifted to the red is given.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01448250
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
    Fulltext
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