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  • Computational Chemistry and Molecular Modeling  (3)
  • 1985-1989  (3)
  • 1960-1964
  • 1920-1924
  • 1
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 251-266 
    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: Ionizing radiations generate in matter a large number of energetic electrons, which in turn collide with molecules in matter, produce ions and excited states, and thereby degrade in energy. The description of the consequences of many collision processes to the electrons and to matter is the goal of the electron degradation theory. We summarize the current understanding of this topic, which is important as a basis of radiation chemistry and biology. In addition, we present an initial report of our new work, namely, a generalization of the Spencer-Fano theory to time-dependent cases.
    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 30 (1986), S. 821-830 
    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 total (elastic plus inelastic) intensities of 51 keV electrons scattered by water molecules have been measured over a range of 1 ≦ K = (4π/λ) sin(θ/2) ≦ 12 Å-1. A computer program, ELIC, has been written for calculating the total intensities of electrons scattered by free molecules. The intensities can be calculated with self-consistent field and configuration interaction wavefunctions. The theoretical intensities based on a CI wavefunction are in good agreement with the observed intensities.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 9 (1988), S. 827-835 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The accuracy and applicability of the finite-element method of the higher order interpolation functions to the one-dimensional Schrödinger equation were examined. When the fifth-order Lagrange and Hermite interpolation functions were used as the basis functions, practically exact solutions were obtained for all eigenvalues of several model potential energy functions. It was demonstrated that the appropriate analytical integration over the potential energy function within each element is important in the matrix element evaluation. The accuracy of the method was examined for the potential functions with a double minimum, which has a large classically forbidden region. The method was also applied to evaluate the Franck-Condon factors of the transitions between the 1 1Σg+ and 2 1Σu+ states of Na2; the latter state having a double minimum in its potential energy function.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
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