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  • Computational Chemistry and Molecular Modeling  (2)
  • Wiley-Blackwell  (2)
  • 2020-2023
  • 2000-2004
  • 1980-1984  (1)
  • 1975-1979  (1)
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  • 1
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 14 (1978), S. 457-513 
    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 theory of this paper deals with certain aspects of the formal properties of atomic and molecular highly excited nonstationary states and the problem of calculating their wave functions, energies, and widths. The conceptual framework is a decay theory based on the consistent definition and calculation of the t = 0 localized state, |Ψ. Given this framework, the following topics are treated: (a) The variational calculation of Ψ0 and E0 using a previously published theory that generalized the projection operator approach to many-electron systems. (b) The exact definition of the resonance energy. (c) The possibility of bound states in the continuum. (d) The relation of Ψ0 to the resonance (Gamow) function Ψ and of the Hamiltonian to the rotated Hamiltonian H(θ) based on the notion of perturbation of boundary conditions in the asymptotic region. (e) The variational calculation of real and complex energies employing matrix elements of H and H2 with square-integrable and resonance functions. (f) The mathematical structure of the time evolution of |Ψ0〉 and the possibility of observing nonexponential decays in certain autoionizing states that are very close to the ionization threshold. (g) A many-body theory of atomic and molecular resonances that employs the coordinate rotation method.
    Additional Material: 7 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 26 (1984), S. 467-481 
    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 two lowest bound excited states of the Be- ion, 1s2 2s2p2 4P and 1s2 2p3 4S0, and their respective thresholds, Be 1s2 2s2p 3P0 and Be 1s2 2p2 3P, and the thresholds of these, Be+ 1s2 2s and Be+ 1s2 2p, have been examined using many-body methods. Here, we present the electron affinities (EAs) or ionization potentials, fine and hyperfine structure, and the electric dipole transition probabilities associated with these states and compare them with existing theory and experiment when available. Based on our new EA, a suggestion is made as to why no negative ion transition has yet been seen in the laboratory.
    Additional Material: 5 Tab.
    Type of Medium: Electronic Resource
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