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Название: Correlation Functions for Diatomic Symmetric Molecules from the RISM Equation
Авторы: Morriss G.P., Smith E.R.
Journal of Statistical Physics, Vol. 24, No. 4, 1981. p. 607-616.
Using the solution of the RISM equation for diatomic symmetric molecules outlined in a previous paper, the site-site radial distribution function (RDF) is calculated and compared with the Monte Carlo results and the numerical RDF of Lowden and Chandler. The RDF calculated here and the numerical RDF of Lowden and Chandler agree well at intermediate and high densities. At low density, however, both have systematic errors. The agreement between the RDF calculated here and the Monte Carlo results suggests that a simplified formulation of the RISM solution may serve well as a reference system in a perturbation theory for diatomic fluids.