A reverse Monte Carlo and RISM integral equation study of liquid nitrogen

Abstract

The orientational correlations between molecules of liquid nitrogen are studied on the basis of a series expansion of the pair correlation function as a sum of spherical harmonics. The molecular pair correlation function is calculated using the reference interaction site model theory, and the reverse Monte Carlo (RMC) method is applied to derive a set of molecular configurations consistent with the results of the integral equation theory. The results of this new application of the RMC method are discussed in detail. The orientational correlation functions are in good agreement with the results of M. A. Howe (1990, Molec. Phys., 69, 161), who used experimental functions for the RMC fitting procedure. Examination of the uniqueness of the RMC method revealed that the physical reliability of the configurations produced by RMC modelling cannot be decided solely on the basis of the results of the fitting procedure.