An improved intermolecular potential function for simulations of liquid hydrogen fluoride

A simple, intermolecular potential function has been derived empirically to yield good thermodynamic and structural results for liquid hydrogen fluoride. The function was tested in Monte Carlo statistical mechanics simulations for the liquid at temperatures of 0°C and -70°C at 1 atm. The average errors in the computed densities and energies are 1 and 5 per cent, respectively. The temperature dependence of the structural results is also analysed by means of radial distribution functions and hydrogen bond distributions. As expected, hydrogen bonded chains dominate the liquid's structure. Enhanced structure and hydrogen bonding are evident as the temperature is lowered. In view of the simplicity of the potential function and the quality of the results, the potential is well suited for simulations of dilute solutions including studies of the solvation of carbonium ions in a model superacid solvent.