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  • 1990-1994  (3)
  • 1991  (3)
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  • 1990-1994  (3)
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  • 1
    Electronic Resource
    Electronic Resource
    Infinite order sudden calculation of Raman Q-branch linewidths for H2O+H2O (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 95 (1991), S. 1037-1048 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The infinite order sudden (IOS) approximation is extended to calculate rate constants for rotationally inelastic scattering between two H2O molecules. A modified version of the breathing sphere (BS) approximation, which has previously been shown to work reasonably well for N2+N2 rotationally inelastic scattering, is also extended to H2O+H2O scattering. The rate constants obtained using both approximations are used to determine Raman Q-branch spectral linewidths. In order to calculate such linewidths, it is necessary to sum the rate constants for any initial rotational level over all final inelastic rotational levels. While the IOS linewidths are in reasonable agreement with experiment over a range of temperatures, the IOS-BS linewidths are much too small.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.461131
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Calculations on vibrational predissociation of Ar–OH (A 2Σ+) (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 95 (1991), S. 8149-8165 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: An R-matrix algorithm is developed for executing vibrational predissociation calculations within the Golden Rule approximation. The algorithm is used to calculate vibrational predissociation linewidths and OH product rotational distributions for the quasibound states of Ar–OH (A2 Σ+, v=1). An ab initio potential energy surface obtained with the coupled electron pair approximation is used in the computations. The theoretical results are compared with experiment. The high anisotropy of the system is found to strongly favor vibrational to rotational energy transfer and the product OH (A2 Σ+ , v=0) molecules are produced in highly excited rotational states. Quasibound states associated with excited bending levels are predicted to dissociate more rapidly than those assigned to the ground bend. For metastable states with the same bending quantum number, linewidths are predicted to decrease with increase in the intermolecular stretching quantum number.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.461295
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Rovibrational spectra of open-shell van der Waals complexes: Ar–OH(X 2Π) (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 4149-4160 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The infrared spectrum of Ar(1S0)–OH(X 2Π) has been predicted using an ab initio potential-energy surface. We assume that the electronic spin and orbital angular momenta remain coupled to the rotational motion of the diatom in a van der Waals complex. The rovibrational energies and wave functions are calculated using a basis-set method involving expansion of the rovibrational wave function in terms of a product basis of optimized radial and angular wave functions. Unusual features are observed due to the nonzero electronic angular momentum of the diatom in the rovibrational levels. The effect of deuterium substitution on the predicted spectra has also been studied.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.460648
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    Paper (German National Licenses)
    Fulltext
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