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  • 1
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 105 (1996), S. 5792-5797 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Classical and quantum transition probabilities were calculated applying the two (2D) and three (3D) dimensional close-coupled and classical trajectory methods. The collision energy was 0.01 eV and, in this case, there are 12 classical accessible states for Xe−CO2 collisions. It was shown that for Δj≥8 the 2D and 3D transition probabilities agree quantitatively. The state-to-state total cross sections were also compared, in the same level of dimension, and the results showed similar trends. In addition, the hard shape quantum cross sections were compared with the 2D results and showed that the classical turning point cannot be used to obtain the semi-axes of the ellipse, namely A and B. Moreover, the intensity of the hard shape cross sections showed to be different either for the 2D or 3D close coupling calculations. The comparison between the transition probabilities, carried out by the 2D and 3D quantum methods, showed the nature of the 2D results with accurate agreement for large Δj transitions. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 17 (1996), S. 1559-1563 
    ISSN: 0192-8651
    Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Scattering matrices in an adiabatic basis were calculated for a model two-state atomic collision using a simple modification (normalization of the wave function) of the Fox - Goodwin three-point recurrence relation. Unlike the previous application of this method to scattering the present algorithm was able to precisely calculate the scattering matrix not only at low collision energies (eV), but also at high energies (keV). An analysis of the convergence of the modified Fox - Goodwin algorithm is also discussed for several angular momenta and for several energies where the results were compared to the renormalized Numerov method. © 1996 by John Wiley & Sons, Inc.
    Additional Material: 1 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 10 (1989), S. 413-416 
    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 convergence of the S matrix for the renormalized Numerov method, the original log-derivative method, and one recent version of this method is studied. A single- and a two-channel problem are analyzed and the percent relative errors for the S matrix and transition probabilities are calculated.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
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