Atomic anisotropy and the structure of liquid chlorine

Abstract

An anisotropic atom–atom potential for chlorine that can explain the static properties of both solid and liquid phases is presented. Molecular dynamics simulations with this potential show that the anisotropies in the repulsive interactions introduce significant changes into the behaviour of the liquid, and are especially important in determining the liquid structure factor. Some aspects of the implementation of orientation-dependent pair potentials in molecular dynamics calculations are discussed. In particular, the use of an anisotropic instead of an isotropic atom–atom potential was found to require only a modest increase in computation time.