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Atomic structure factors from a molecular integral equation theory: An application to homonuclear diatomic fluids

AuthorsMartín, C. ; Lombardero, M.; Alvarez, M.; Lomba, Enrique
Issue Date1-Feb-1995
PublisherAmerican Institute of Physics
CitationJournal of Chemical Physics 102: 2092-2097 (1995)
AbstractWe present a novel approach for the theoretical determination of atomic structure factors (or site-site distribution functions) based on the calculation of the molecular pair distribution function by integral equations (reference hypernetted chain approximation). The results are compared with experimental structure factors and computer simulation results for homonuclear diatomic fluids (N2, Cl2 and Br2) which are modeled by means of two center Lennard-Jones potentials. The proposed method leads to a surprisingly good agreement with experimental data, within the obvious limitations that stem from intrinsic inadequacies of the model interaction potential. Comparison with RISM integral equation results evidences the superiority of the molecular integral equation approach. ©1995 American Institute of Physics.
Description6 pags., 12 figs., 2 tabs.
Publisher version (URL)http://dx.doi.org/10.1063/1.468730
Identifiersdoi: 10.1063/1.468730
issn: 0021-9606
Appears in Collections:(IQFR) Artículos
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