Structure and dynamics of associated molecular systems. I. Computer simulation of liquid hydrogen fluoride

Abstract

Recently proposed models for the interaction between two hydrogen fluoride molecules have been used in molecular dynamics simulations of the liquid. Results on the structure and dynamics are presented and comparison is made with experimental data on self‐diffusion and with neutron inelastic scattering measurements. The simulated liquid is found to be characterized by a high degree of chain polymerization, but no evidence has been found of the formation of rings.