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  • 1
    Electronic Resource
    Electronic Resource
    Harmonic analysis and discrete polynomials. From semiclassical angular momentum theory to the hyperquantization algorithm (2000)
    Springer
    Theoretical chemistry accounts 104 (2000), S. 183-188 
    Details
    ISSN: 1432-2234
    Keywords: Key words: Hyperspherical harmonics ; Discrete polynomials ; Angular momentum
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract. Orthogonal polynomials of a discrete variable have been widely investigated as fundamental tools of numerical analysis. This work aims to propose the extension of their use to quantum mechanical problems. By exploiting both their connection with coupling and recoupling coefficients of angular momentum theory and their asymptotic relationships (semiclassical limit) with spherical and hyperspherical harmonics, a discretization procedure, the hyperquantization algorithm, has been developed and applied to the study of anisotropic interactions and of reactive scattering. One of the most appealing features of this method turns out to be a drastic reduction of memory requirements and computing time for extensive dynamical calculations. Examples of the application of this technique to stereodirected dynamics via an exact representation for the S matrix as well as to the characterization of molecular beam polarization are also illustrated.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s002140000148
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  • 2
    Electronic Resource
    Electronic Resource
    Post-adiabatic approach to atomic and molecular processes: The van der Waals interactions of some open shell systems (1995)
    Springer
    Theoretica chimica acta 90 (1995), S. 225-256 
    Details
    ISSN: 0040-5744
    Keywords: Key words: Multichannel Schrödinger equation ; Diabatic ; adiabatic and post-adiabatic representations ; Van der Waals interactions of O ;  F ;  Cl atoms
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary.  Various properties of post-adiabatic representations of multichannel Schrödinger equations are described in the general context of adiabatic and classical path approximations as used in atomic and molecular physics. The van der Waals interactions of fluorine, chlorine, and oxygen atoms with rare gases, hydrogen, methane, and hydrogen halides are considered: it is found that in some of these systems, the first-order post-adiabatic scheme exhibits a smaller coupling than the adiabatic representation, thus providing an appropriate choice of the basis functions for a decoupling approximation.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01113470
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    Paper (German National Licenses)
    Fulltext
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