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  • 1995-1999
  • 1990-1994  (5)
  • 1985-1989
  • 1993  (5)
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Materialart
Erscheinungszeitraum
  • 1995-1999
  • 1990-1994  (5)
  • 1985-1989
Jahr
Schlagwörter
  • 1
    Digitale Medien
    Digitale Medien
    Effective core potential-configuration interaction study of electronic structure and geometry of small neutral and cationic Agn clusters: Predictions and interpretation of measured properties (1993)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 98 (1993), S. 7981-7994 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: The ground state geometries of small neutral Agn(n=2–9) and cationic Agn+ (n=2–9) clusters have been determined in the framework of the Hartree–Fock and complete active space self-consistent field (CASSCF) procedure employing a relativistic effective core potential (RECP) accounting for core–valence correlation effects (CVC). Similarities and differences between topologies of neutral and charged structures have been found. Large scale configuration interaction (CI) calculations for 5s electrons only have been carried out for determining stabilities and ionization potentials (IP). A comparison between predicted and measured observables allows tentative geometrical assignments. Structural and electronic properties of small Ia and Ib clusters are compared.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.464552
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  • 2
    Digitale Medien
    Digitale Medien
    Compact formulation of multiconfigurational response theory. Applications to small alkali metal clusters (1993)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 98 (1993), S. 3121-3140 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: A new Green's functions oriented formulation of multiconfigurational response theory is presented. The consistent use of Fourier integrals simplifies the formalism considerably with respect to previous derivations and leads to compact expressions for (exact and) approximate response functions of arbitrary orders. Applications of multiconfigurational linear response (MCLR) theory to the interpretation of depletion spectra of Li4, Na4, and Na6 clusters are shown. The results are compared to those obtained from large-scale configuration interaction calculations, illustrating that MCLR yields an adequate description of optically allowed transitions and oscillator strengths provided an appropriate active space has been chosen.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.464086
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  • 3
    Digitale Medien
    Digitale Medien
    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
    Schlagwort(e): 31.20.Tz ; 31.50.+w ; 33.10.-u ; 36.40.+d
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Physik
    Notizen: 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.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF01429141
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  • 4
    Digitale Medien
    Digitale Medien
    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
    Schlagwort(e): 31.20.Tz ; 31.50.+w ; 36.40.+d
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Physik
    Notizen: 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.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF01429171
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  • 5
    Digitale Medien
    Digitale Medien
    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
    Schlagwort(e): 31.20.Tz ; 31.50.+w ; 36.40.+d
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Physik
    Notizen: 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.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF01429098
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