INTERMEDIATE-RANGE ORDER IN MOLTEN ZINC HALIDES

Molecular dynamics calculations of structural correlations in molten zinc chloride, zinc bromide and zinc iodide are reported. Two-body interaction potentials consisting of a coulomb interaction and a closed-shell overlap repulsion term are used. The calculated pair distribution function, partial structure factors and angular distribution functions exhibit structural features which have been discovered experimentally and attributed to stable local tetrahedra connected in a network via chlorine sharing. The prepeak position in total structure factors changes with anion size confirming the neutron scattering data by Alien et al. (1991) and the HNC theoretical approach by Vashishta et al. (1993).