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Atom-atom structure factors of hydrogen halides: A molecular approach revisited

AuthorsAlvarez, M.; Lomba, Enrique ; Martin, C.; Lombardero, M.
Issue Date1-Sep-1995
PublisherAmerican Institute of Physics
CitationJournal of Chemical Physics 103: 3680-3685 (1995)
AbstractThe aim of this paper is to explore the possibilities of a novel molecular integral equation approach to produce information on the atom-atom microscopic structure of molecular fluids via multidimensional integration of the molecular pair distribution function. In particular, atom-atom structure factors for hydrogen halides (HCl and HI) are computed from the integral equation for heteronuclear fluids modeled by a two-center Lennard-Jones potential with and without multipole terms. Theoretical results are compared both with experimental partial structure factors and computer simulation results. Theory and simulation agree remarkably well both for thermodynamics and microscopic structure. The comparison with experimental partial structure factors is satisfactory within the limitations due to the rough modeling used for describing the real fluid. © 1995 American Institute of Physics.
Description6 pags., 5 figs., 3 tabs.
Publisher version (URL)http://dx.doi.org/10.1063/1.470044
Identifiersdoi: 10.1063/1.470044
issn: 0021-9606
Appears in Collections:(IQFR) Artículos
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