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  • 1
    Electronic Resource
    Electronic Resource
    Fixed-nuclei and laboratory-frame formalisms for electron scattering by a spherical top, with full incorporation of symmetry (1987)
    Springer
    Theoretical chemistry accounts 71 (1987), S. 333-357 
    Details
    ISSN: 1432-2234
    Keywords: Electron scattering ; Symmetry ; Close coupling
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract We discuss molecule-frame and laboratory-frame symmetry-adapted formalisms for electron scattering by a spherical top. The molecule-frame formalism is based on the fixed-nuclear-orientation approximation, both for electronically elastic scattering by a vibrationally rigid molecule and also for the more general case where electronic excitation and vibrational degrees of freedom are included. The laboratory-frame formalism is based on the exact symmetries of the problem, which are carefully related to the approximate symmetries of the molecule-frame treatment. We present both the forward and backward transformations between the two representations.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00527641
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  • 2
    Electronic Resource
    Electronic Resource
    Application of fixed-nuclei scattering theory to electron methane elastic and inelastic differential cross sections at 10 eV impact energy (1987)
    Springer
    Theoretical chemistry accounts 71 (1987), S. 359-374 
    Details
    ISSN: 1432-2234
    Keywords: Electron scattering ; Close coupling ; Elastic scattering ; Rotational excitation ; Differential cross section
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Quantum mechanical calculations are reported for electron-methane elastic scattering and rotational excitation cross sections at 10 eV impact energy. The calculations employ a fixed-nuclei close coupling formalism with full incorporation of symmetry and are used to test previous laboratory-frame calculations employing a direct coupling approximation. Good agreement is obtained. Additional comparisons to previous theoretical and experimental work are also presented, and the contributions of the various symmetries to the cross sections are analyzed in terms of representatve matrix elements of the interaction potential.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00527642
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  • 3
    Electronic Resource
    Electronic Resource
    Converged calculations of vibrational energy transfer probabilities for the collision of two HF(v=1) molecules (1987)
    Springer
    Theoretical chemistry accounts 72 (1987), S. 1-12 
    Details
    ISSN: 1432-2234
    Keywords: Scattering ; Collision dynamics ; Close coupling ; Vibrational energy transfer ; Pipeline vector computer
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract We present converged quantum mechanical calculations of state-to-state transition probabilities for the collision of two hydrogen fluoride molecules with zero total angular momentum. The potential energy surface is obtained by adding a vibrational dependence to the interaction potential of Alexander and DePristo. We have calculated converged transition probabilities for vibration-to-vibration and vibration-to-translation-and-rotation energy transfer including full vibration-rotation coupling. The calculations include up to 948 coupled channels. Final production runs were carried out with a highly vectorized code on the Minnesota Supercomputer Institute's Control Data Corporation Cyber 205 computer.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00526549
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