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  • 31.20.Tz  (3)
  • Atomic, Molecular and Optical Physics  (2)
  • Chemistry  (2)
  • 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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  • 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
    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)
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  • 4
    Electronic Resource
    Electronic Resource
    Triplet-singlet splitting of the alkali metal clusters: Example of the Li6 clusters (1990)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990), S. 149-161 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The influence of the geometry on the specifics of the electronic structure of Li6 clusters is studied in detail, since planar and three-dimensional lithium hexamers are found to be of comparable stability. The ab initio CI investigation of the Li6 isomers yields almost degenerate lowest singlet and triplet states for certain cluster geometries. Simple criteria for the energy gap between the lowest triplet and singlet state are derived, and their applicability is demonstrated.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560380210
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    Paper (German National Licenses)
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  • 5
    Electronic Resource
    Electronic Resource
    Nature of the chemisorption bond on semiconductor surfaces (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 249-267 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Results obtained by various quantum-mechanical approaches in studying localized states on crystal surfaces are summarized and discussed. The one- and many-electron aspects of the problem are compared and shown to lead to similar results. Emphasis is laid upon localized chemisorption states on intrinsic semiconductors. The problem of the calculation of chemisorption heat on solid surfaces is also mentioned.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030302
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    Paper (German National Licenses)
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  • 6
    Electronic Resource
    Electronic Resource
    Zur Quantenchemie der Kristalloberfläche (1964)
    Weinheim : Wiley-Blackwell
    Zeitschrift für die chemische Industrie 76 (1964), S. 365-375 
    Details
    ISSN: 0044-8249
    Keywords: Chemistry ; General Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ange.19640760903
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    Paper (German National Licenses)
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  • 7
    Electronic Resource
    Electronic Resource
    Quantum Chemistry of the Crystal Surface (1964)
    Weinheim : Wiley-Blackwell
    Angewandte Chemie International Edition in English 3 (1964), S. 496-506 
    Details
    ISSN: 0570-0833
    Keywords: Quantum chemistry ; Crystal surface ; Surface chemistry ; Chemistry ; General Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 16 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/anie.196404961
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    Paper (German National Licenses)
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