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  • 1
    Electronic Resource
    Electronic Resource
    Cluster models of ionic crystals: Band gaps (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 57 (1996), S. 1115-1119 
    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: We performed electronic ab initio calculations of ion clusters simulating a piece of ionic crystal. Our main interest here is to estimate the (direct) energy band gap from the cluster energy levels. The model consists of a central cation surrounded by four shells of ions, with additional point charges embedding the cluster. We present results for the series of alkali halides with rock-salt structure. © 1996 John Wiley & Sons, Inc.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
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    Paper (German National Licenses)
  • 2
    Electronic Resource
    Electronic Resource
    Resonances and antibound states in a Morse potential (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 62 (1997), S. 239-244 
    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: We calculate the resonant and antibound state energies for a Morse potential with a centrifugal barrier using Siegert boundary conditions. Starting with a complex wave number k (purely imaginary for bound and antibound states), we integrate numerically from the origin up to a matching point using Numerov's method. The inward integration is performed using the corresponding (first-order) Riccati equation. The complex eigenvalues are found by matching the two logarithmic derivatives. We find narrow shape resonances within the well, above the dissociation limit, and broad resonances above the centrifugal barrier. Antibound states are found even with J = 0. © 1997 John Wiley & Sons, Inc.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
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    Paper (German National Licenses)
  • 3
    Electronic Resource
    Electronic Resource
    Stokes shifts in TI-doped alkali halides (1995)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 56 (1995), S. 253-256 
    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: This article presents some electronic ab initio calculations of ion clusters simulating a piece of alkali halide crystal, both pure and doped with Tl+. In the case of pure crystals, we calculate the (direct) energy band gap from the cluster energy levels. For the case of doped crystals, we calculate the absorption and emission energies and the corresponding Stokes shifts. The cluster model consists of a central cation surrounded by three or four shells of ions, with and without point charges embedding the cluster. © 1995 John Wiley & Sons, Inc.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560560828
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    Paper (German National Licenses)
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