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  • 1
    Electronic Resource
    Electronic Resource
    General properties of the electronic structure of alkali metal clusters and Ia-IIa mixed clusters (1989)
    Springer
    The European physical journal 12 (1989), S. 307-314 
    Details
    ISSN: 1434-6079
    Keywords: 31.20.D ; 31.30 ; 36.40
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract The results of the systematic ab-initio CI investigation of neutral and charged Li n , Na n , BeLi k and MgNa k clusters are summarized and analyzed. The general characteristic features of the electronic structure are pointed out:a) The participation of the atomic orbitals, which are empty in Ia and IIa metal atoms, allows for a higher valency of these atoms in clusters.b) Jahn-Teller and pseudo-Jahn-Teller effects strongly influence the electronic and geometric structure of clusters.c) Deformations of cluster geometry can lead to biradicaloid structures with higher spin multiplicity in their ground states.d) The peculiarities of the electronic structures of clusters can be deduced from the presence of many “surface” atoms. The theoretical results agree with experimental data presently available and they are useful for interpretation of the experimental findings.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01426963
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    Paper (German National Licenses)
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  • 2
    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
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
    Fulltext
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