A Monte Carlo simulation study of liquid chlorine

Abstract

The results of Monte Carlo simulations to study liquid Cl₂ using the Price and Stone potential are reported. We discuss the orientational correlations together with the atom-atom correlation functions, and compare our results with those obtained using a two Lennard-Jones centres plus quadrupole model. The main results of this comparison show that the atom-atom distribution functions are practically the same for the two potential models, whereas the angular configurations set up by the interactions are very different. At short distances the Price-Stone potential increases the weight of the cross configurations, giving an orientational order closer to the one characteristic of a two Lennard-Jones centres model without a quadrupole. On the contrary, the addition of a point quadrupolar interaction has the effect of increasing the fraction of ‘T’ configurations.