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  • 1
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 96 (1992), S. 1810-1821 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Computer simulation methods are used to calculate the vibrational spectra of hydrogen fluoride clusters, and the liquid, in the intramolecular stretching region. A semiclassical approach, in which Monte Carlo and molecular dynamics simulations are analyzed using quantum vibrational calculations, is a considerable improvement over dipole correlation function methods. Comparisons with experimental data show that induced dipole interactions play an important role in determining spectral shifts. A simple Drude oscillator model of polarization allows the spectral shifts to be obtained correctly, but at the expense of overestimating structural correlations in the liquid.
    Type of Medium: Electronic Resource
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