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  • Atomic, Molecular and Optical Physics  (3)
  • 1980-1984  (3)
Collection
Keywords
Publisher
Years
Year
  • 1
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 445-457 
    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: Weyl's theory for a set of N-coupled singular second-order differential equations is analyzed in relation to S-matrix theory and a dilated version is presented. Applications of this theory to two single channel scattering model problems and a two-channel model problem are given. Some implications of the present theory are discussed.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 23 (1983), S. 865-874 
    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 Titchmarsh-Weyl theory for a singular second-order differential equation is presented. The equations, however, are arranged such that the theory is immediately applicable to the multichannel formulation. The mathematical basis of the Titchmarsh-Weyl theory (TWT) is outlined and the Titchmarsh-Weyl m function is presented. Relations to the associated Green's function and the spectral function are given. It is shown how some quantities common in scattering theory can be expressed in terms of the TWT. The method of complex rotation is then applied to the TWT to create a complex rotated analog of the Titchmarsh-Weyl theory. This is then extended as exterior complex scaling is introduced. An outline of a proof for the method of exterior complex scaling is presented and some numerical results of the complete theory are given.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 23 (1983), S. 1047-1056 
    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 AGP wave function is used to describe the ground state potential energy curves of Li2 and CH+. Moderate size basis sets are used. The computational aspects of the AGP optimization are discussed and the nature of the AGP wave function versus internuclear separation is examined.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
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