The infrared spectrum and structure of hydrogen fluoride clusters and the liquid: Semiclassical and classical studies
1992; American Institute of Physics; Volume: 96; Issue: 3 Linguagem: Inglês
10.1063/1.462082
ISSN1520-9032
AutoresHuai Sun, R.O. Watts, U. Buck,
Tópico(s)Spectroscopy and Laser Applications
ResumoComputer 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.
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