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  • 1
    Electronic Resource
    Electronic Resource
    Springer
    Theoretical chemistry accounts 73 (1988), S. 105-114 
    ISSN: 1432-2234
    Keywords: Asymptotic expansion ; JWKB ; Perturbation theory ; Borel summation ; LoSurdo Stark effect
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Divergent asymptotic expansions in quantum chemistry often must be evaluated on Stokes lines, where the form of the expansion changes discontinuously and might appear to be ambiguous. Towards clarifying the use of asymptotic expansions on Stokes lines we discuss by numerical example the Airy function Bi(x) for real, positive x. Two physical problems to which this example is relevant, among others, are the Rayleigh-Schrödinger perturbation theory for the LoSurdo-Stark effect in hydrogen and the JWKB connection-formula problem, for which real series are associated with complex sums. The various roles of partial summation, Padé approximants, and Borel summation are compared. In addition, a derivation is given for an integral that occurs in a simple proof of the Borel summability of asymptotic expansions for the confluent hypergeometric function, which function is fundamental to certain quantum chemistry problems, and which integral is given incorrectly in several standard references.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    Springer
    Journal of mathematical chemistry 24 (1998), S. 123-132 
    ISSN: 1572-8897
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Mathematics
    Notes: Abstract Two new methods to evaluate the sums over magnetic quantum numbers, together with Wigner rotation matrix elements, are formulated. The first is the coupling method which makes use of the coupling of Wigner rotation matrix elements. This method gives rise to a closed form for any kind of summation that involves a product of two Wigner rotation matrix elements. The second method is the equivalent operator method, for which a closed form is also obtained and easily implemented on the computer. A few examples are presented, and possible extensions are indicated. The formulae obtained are useful for the study of the angular distribution of the photofragments of diatomic and symmetric-top molecules caused by electric-dipole, electric-quadrupole and two-photon radiative transitions.
    Type of Medium: Electronic Resource
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