Computer simulation of liquid chlorine

Abstract

Molecular dynamics simulations of liquid chlorine have been carried out with a pair potential consisting of two Lennard-Jones (12-6) centres at the atomic sites (2LJC) and a point quadrupole moment (Q). The static and dynamic properties are compared with those previously obtained with a 2LJC model and with experimental data. There is a distinct improvement in the computed thermodynamic properties along the coexistence line. The agreement with the structure factor S(k) reported in [12] near the triple point, though greatly improved by the quadrupolar interaction, is not satisfactory. At 290 K there is fair agreement with one of the two recently reported experimental results. The effect of the quadrupole moment on the rotational dynamics at high density is insignificant.