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Title

The solution of the reference hypernetted chain equation for the dipolar hard diatomic fluid

AuthorsLomba, Enrique ; Lombardero, M.; Abascal, J.L.F.
Issue Date15-Aug-1989
PublisherAmerican Institute of Physics
CitationJournal of Chemical Physics 91: 2581-2586 (1989)
AbstractThe reference hypernetted chain equation (RHNC) for a fluid of dipolar hard diatomics was solved numerically. Three choices for the reference bridge function B0(12), were examined. The simplest, B0(12) = 0 (HNC) and B0(12) corresponding to the uncharged homonuclear hard diatomic fluid, computed from simulation data and by the Percus-Yevick approximation. The computed fluid structure [i.e., the g(12) expansion coefficients] showed a remarkable quantitative agreement with the structure obtained from a mean reaction field Monte Carlo simulation. The same applied to the configurational energy. The values for the dielectric constant, however, furnished only qualitatively indications of the density dependence of this quantity. The probable origin of this discrepancy is analyzed. © 1989 American Institute of Physics.
Description6 pags., 6 figs., 4 tabs.
Publisher version (URL)http://dx.doi.org/10.1063/1.457018
URIhttp://hdl.handle.net/10261/217236
DOIhttp://dx.doi.org/10.1063/1.457018
Identifiersdoi: 10.1063/1.457018
issn: 0021-9606
Appears in Collections:(IQFR) Artículos
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