STRUCTURAL-PROPERTIES OF LIQUID HF - A COMPUTER-SIMULATION INVESTIGATION

Monte Carlo simulations of liquid HF have been performed with a newly developed effective pair potential model which can reproduce successfu lly structural and thermodynamic properties of the liquid at 273 K. A detailed investigation of the structural properties of liquid HF is pr esented here. Partial pair correlation functions; geometrical and ener getic properties of the hydrogen bonds and the topology of the hydroge n bonded clusters are analysed in detail. These results show that the hydrogen bonds, present in liquid HF, are exceptionally short and stro ng. The preferred geometry of these bonds is linear around the bonding H atoms, whereas the average H ... F-H angle around the acceptor F at om is found to be tetrahedral. More than 80% of the molecules have exa ctly two hydrogen bonded neighbours, and the dominant form of the hydr ogen bonded clusters is the linear chain-like arrangement which contai ns a few branching points or a cycle. Liquid HF is found to be rather structureless beyond the distance range of the hydrogen bonded neighbo urs. The results of the present study are in a very good agreement wit h those obtained by a recent ab initio molecular dynamics simulation.