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  • 1985-1989  (7)
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Material
Years
Year
  • 1
    Electronic Resource
    Electronic Resource
    Erratum: Quantization with operators appropriate to shapes of trajectories and classical perturbation theory [J. Chem. Phys. 81, 5013 (1984)] (1986)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 84 (1986), S. 4724-4724 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.450863
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    Paper (German National Licenses)
    Fulltext
  • 2
    Electronic Resource
    Electronic Resource
    Semiclassical quantization of slightly nonresonant systems: Avoided crossings, dynamical tunneling, and molecular spectra (1986)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 85 (1986), S. 308-318 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: An important problem in the spectroscopy of isolated molecules is the passage of a system through an isolated internal nonlinear resonance as the total energy is changed. The spectral signature of such a passage may involve an avoided crossing together with pre-resonant attraction and/or post-resonant repulsion of levels. While most previous semiclassical studies have made a clear distinction between resonant and nonresonant problems, we develop an approach which allows for a quantitative description of the passage through an avoided crossing which levels may experience as the total energy of the molecule (as opposed to an external perturbation parameter) is varied. Stimulated by the quantum mechanical and time dependent classical studies of Heller and co-workers we have developed a time independent semiclassical formalism which is found to provide excellent quantitative agreement with quantum energy levels and splittings as the total energy is changed. The time independent semiclassical approach provides large savings in computational effort as compared to quantum calculations while providing the quantitative agreement with quantum results which is difficult to obtain from time dependent semiclassical studies. Application is made to nearly resonant 1:1 and 2:1 (Fermi resonant) systems and implications for dynamical tunneling in large molecules are discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.451657
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Classical dynamics of intramolecular energy flow and overtone-induced dissociation in HO2H and HO2D (1986)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 85 (1986), S. 5791-5804 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A detailed classical trajectory study of the overtone-induced dissociation of hydrogen peroxide HO2H and its isotopic variant HO2D is presented. The factors affecting intramolecular energy flow, such as nonlinear resonances and the various couplings, are examined in detail. The dissociation lifetimes are found to be on the order of picoseconds and comparable with statistical lifetimes, although the intramolecular energy redistribution is not complete within the lifetime of the molecules. Lifetime broadening contributes very little to the rather large width of the overtone excitation feature, which we conclude is in the main inhomogeneously broadened by rotational structure instead. The implications of our results are discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.451541
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    Paper (German National Licenses)
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  • 4
    Electronic Resource
    Electronic Resource
    Generalizing the Chirikov paradigm: A geometrical view (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 91 (1989), S. 219-225 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The Chirikov pendulum is the standard Hamiltonian of nonlinear dynamics. While many resonant problems of this rich field can be mapped onto this paradigm, the accuracy of its predictions depends on the coupling strengths in the problem. In this article, we generalize the Chirikov pendulum by introducing an alternative reduction, namely to an asymmetric rotor. We also present a geometrical interpretation of both mappings, which is found to be helpful in displaying the dynamics, in particular local and normal mode formation in nonlinear oscillator systems. Our mapping proceeds by finding the Lie algebra for the particular resonance involved, and interpreting its generators as angular momentum components that generate a "constant energy surface'' in three dimensions.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.457509
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    Paper (German National Licenses)
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  • 5
    Electronic Resource
    Electronic Resource
    Intramolecular vibrational energy flow induced by potential and Coriolis couplings (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 90 (1989), S. 3159-3170 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The classical dynamics of intramolecular energy flow caused by potential and Coriolis couplings is studied in various representations. The mapping of the problem onto a perturbed asymmetric rotor is found particularly useful. This representation shows the origin of localization/delocalization of energy as well as factors that determine periodic energy exchange. Good agreement is found between the predictions and numerical calculations.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.455866
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    Paper (German National Licenses)
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  • 6
    Electronic Resource
    Electronic Resource
    A theoretical investigation of microscopic dynamics and time scales of predesorption processes (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 90 (1989), S. 1968-1973 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: When an internal mode of an absorbate is excited with enough energy to break the absorbate–surface bond, the adsorbate may desorb in a manner similar to predissociation (or unimolecular reaction) in isolated molecules. In this article, we set up a simple, microscopic model for this "predesorption'' process and investigate the influence of various aspects of the model on the time scale of predesorption. These comparisons include quantum mechanical vs classical treatment, and the inclusion vs neglect of surface vibrations. For this simple analog of a "unimolecular reaction,'' we find that classical mechanics predicts shorter lifetimes; and that the effect of surface vibrations is far less pronounced in quantum mechanics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.456039
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    Paper (German National Licenses)
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  • 7
    Electronic Resource
    Electronic Resource
    Intramolecular energy transfer in simple model organometallics (1986)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 90 (1986), S. 3524-3527 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100407a014
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    Paper (German National Licenses)
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