Theoretical Study of Structure and Thermodynamic Properties of Liquid Hydrogen Fluoride

Abstract

Abstract Monte Carlo (MC) simulations for liquid hydrogen fluoride (HF) were carried out using a new type of intermolecular potential function. The bonding energy distribution function was found to have three peaks corresponding to the distributions of molecules which have one, two, and three hydrogen bonds with neighbors. A partition function of liquid HF was derived referring to the results of MC simulations, where a simple Hamiltonian consisting of harmonic oscillators and hydrogen bond energies was employed. The thermodynamic properties calculated by the partition function reasonably reproduced the experimental data. Moreover, the effects of hydrogen bondings on various thermodynamic properties were revealed based on the partition function.