A REVERSE MONTE-CARLO AND RISM INTEGRAL-EQUATION STUDY OF LIQUID-NITROGEN

The orientational correlations between molecules of liquid nitrogen ar e studied on the basis of a series expansion of the pair correlation f unction as a sum of spherical harmonics. The molecular pair correlatio n function is calculated using the reference interaction site model th eory, and the reverse Monte Carlo (RMC) method is applied to derive a set of molecular configurations consistent with the results of the int egral equation theory. The results of this new application of the RMC method are discussed in detail. The orientational correlation function s are in good agreement with the results of M. A. Howe (1990, Molec. P hys., 69, 161), who used experimental functions for the RMC fitting pr ocedure. Examination of the uniqueness of the RMC method revealed that the physical reliability of the configurations produced by RMC modell ing cannot be decided solely on the basis of the results of the fittin g procedure.