  Intermolecular correlations in liquid acetonitrile (CH3CN) have been
revisited by calculating orientational correlation functions. In the present
approach, hydrogen atoms are included, so that a concept applicable for
molecules of (nearly) tetrahedral shape can be exploited. In this way molecular
arrangements are elucidated not only for closest neighbours but also extending
well beyond the first coordination sphere. Thus a complementary viewpoint is
provided to the more popular dipole-dipole correlations. Our calculations are
based on large structural models that were obtained by applying diffraction
data and partial radial distribution functions from potential-based (all-atom)
molecular dynamics simulation simultaneously, within the framework of the
Reverse Monte Carlo method.
