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  • 1
    Electronic Resource
    Electronic Resource
    ECP-CI study of electronic structure and geometry of small neutral and charged Ag n clusters; Predictions and interpretation of measured properties (1993)
    Springer
    The European physical journal 26 (1993), S. 287-289 
    Details
    ISSN: 1434-6079
    Keywords: 31.20.Tz ; 31.50.+w ; 36.40.+d
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract The ground state geometries of small neutral Ag n (n=2–9) and charged Ag n ± (n=2–9) clusters have been determined in the framework of the SCF procedure employing a relativistic pseudopotential accounting for core-valence correlation effects (RECP-CVC). Similarities and differences between neutral and charged clusters have been found. Large scale CI for 5s electrons only has been carried out for determining stabilities, ionization potentials (IP) and vertical detachment energies (VDE) of anions. A comparison between predicted and measured observables allows for the tentative structural assignments. In addition, the low lying energies of excited states for the neutral species at the anionic geometries have been calculated to account fully for geometrical and spectroscopic assignment to the photodetachment measurements.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01429171
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Nature of excitations in small alkali metal and other mixed clusters (1993)
    Springer
    The European physical journal 26 (1993), S. 17-22 
    Details
    ISSN: 1434-6079
    Keywords: 31.20.Tz ; 31.50.+w ; 36.40.+d
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract The contribution of quantum chemicalab — initio studies of optical response in small metal clusters towards understanding of their specific electronic and structural properties has been presented. The role of cluster size, geometry, number of valence electrons and chemical composition has been pointed out. It has been shown that an appropriate many-electron description of excited states for stable cluster structures allows for the quantum molecular interpretation of the absorption spectra and other optical probles. The nature of excitations responsible for characteristic spectroscopic patterns has been discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01429098
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    Paper (German National Licenses)
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  • 3
    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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  • 4
    Electronic Resource
    Electronic Resource
    Ground and excited states properties of Na4F m=1−3, Li4H and Li4H2 clusters (1993)
    Springer
    The European physical journal 26 (1993), S. 192-194 
    Details
    ISSN: 1434-6079
    Keywords: 31.20.Tz ; 31.50.+w ; 33.10.-u ; 36.40.+d
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract Stable ground state structures for neutral and charged Li n H, Li n H2 and Na n F m (n↛m) have been determined usingab —initio methods accounting for electronic correlation effects. The consequences of replacing alkali-atom by foreign-atom or -atoms have been studied. The similarities and differences with respect to topologies of the most stable Li n and Na n clusters will be pointed out. The ionization potentials and spectroscopic patterns are compared with available experimental data. This allows for the geometrical and spectroscopic assignments as well as for a study of the influence of localized versus non localized bonding on the ground and excited state properties of mixed clusters.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01429141
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    Paper (German National Licenses)
    Fulltext
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