A computer simulation study for model liquid ammonia—time correlation functions

Abstract

Time correlation functions for liquid ammonia using an intermolecular potential model developed recently (Mansour and Murad, 1987) are reported. The potential model which consists of a Lennard-Jones central part, a point dipole and quadrupole and dipole polarizability (multi-body) has been found (Mansour and Murad 1987) to give an accurate representation of many measured thermodynamic and transport properties. The properties reported here include autocorrelation functions and correlation times for translational velocity, rotational velocity, force, torque, two re-orientational functions, and the self and distinct van Hove functions. Where possible the results obtained have been compared with experimental results.