LOCAL-STRUCTURE AND ORIENTATIONAL CORRELATIONS IN FLUIDS COMPOSED OF LINEAR TRIATOMIC-MOLECULES

The local structure and orientational correlations in a fluid of linea r tangent-hard-sphere triatomics are investigated via Monte Carlo simu lation and various liquid state theories. Of the theories tested, the perturbation density functional theory of Kierlik and Rosinberg and th e integral equation theory of Richardson and Chandler are found to be the most accurate for the site-site pair correlation functions. Howeve r, none of the theories is able to describe correctly the degree of or ientational order observed in the simulations.