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  • 1
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 89 (1988), S. 5614-5623 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The iterative, perturbative inversion procedure of Mackintosh et al. is modified for the inversion of (noise free) elastic molecular scattering data at fixed energy, in conjunction with singular system analysis and the Tihkonov–Miller-type regularization method. The singular system consisting of the first order functional relation between infinitesimal changes in the phase shifts and the intermolecular potential provides a natural basis for solving the corresponding linear Fredholm integral equation of the first kind. The regularization procedure stabilizes the ill-conditioned inverse problem arising from the above linear integral equation. Furthermore, in regions where the wavelength is small compared to the length scale of the potential, the first order functional derivatives or sensitivity densities of the phase shifts with respect to the potential δηl/δV(R) are approximated by their mean values to facilitate the regularization procedure and, therefore, the convergence of the problem. This semiclassical modification and the adoption of the singular system analysis are necessary for intermolecular potentials possessing a rapidly varying region that cannot be appropriately represented by a small number of spline functions. For illustration, a model of the He–Ne system has been adopted and the applicability of the proposed method at diffrent energies has been examined in detail.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
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  • 2
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 90 (1989), S. 1519-1525 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Elastic differential cross sections in atomic crossed beam experiments contain detailed information about the underlying interatomic potentials. The functional sensitivity density of the cross sections with respect to the potential δσ(θ)/δV(R) reveals such information and has been implemented in an iterative inversion procedure, analogous to that of the Newton–Raphson technique. The stability of the inversion is achieved with the use of the regularization method of Tikhonov and Miller. It is shown that given a set of well resolved and noise-free differential cross section data within a limited angular range and given a reasonable starting reference potential, the recovered potential accurately resembles the desired one in the important region, i.e., the region to which the scattering data are sensitive. The region of importance depends upon the collision energy relative to the well depth of the potential under study; usually a higher collision energy penetrates deeper into the repulsive part of the potential and thus accordingly yields a more accurate potential in that part. The inversion procedure produces also a quality function indicating the well determined radial region. Moreover, the extracted potential is quite independent of the functional form of the reference potential in contrast to curve fitting approaches. As illustrations, the model inert gas systems He–Ne and Ne–Ar have been considered. For collision energies within an order of magnitude of the associated potential well depth, the attractive part of the potential can be determined to high precision provided that scattering data at small enough angles are available. On the other hand, the repulsive part of the potential must be scrutinized by high collision energy data.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
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