STRUCTURE AND THERMODYNAMICS OF LIQUID ACETONITRILE VIA MONTE-CARLO SIMULATION AND ORNSTEIN-ZERNIKE THEORIES

Acetonitrile is modeled by a system of three sites, which are the cent res of short-range Lennard-Jones interactions and which carry partial electric charges. Site-site distribution functions, internal energies, and dielectric constants are computed, using three theoretical method s: Monte Carlo simulation, molecular Ornstein-Zernike theory and site- site Ornstein-Zernike theory. The results of these calculations are co mpared and discussed in the light of the approximations inherent in th e various approaches. The molecular pair distribution function is anal ysed to find pair configurations occuring in the liquid with a high pr obability The effects of these configurations on the thermodynamic and structural properties are studied.