Research work · 1978

An intermolecular force model for (HF)2

Michael Lawrence Klein, Ian R. McDonald, Seamus Francis O'Shea

The Journal of Chemical Physics

Abstract

An intermolecular potential function describing the interaction between two rigid HF molecules has been obtained by fitting to the ab initio potential energy surface of Yarkony et al. [J. Chem. Phys. 60, 855 (1974)]. In addition, allowance is made for the spherically averaged intermolecular dispersion interaction. The potential function so derived has been used in a molecular dynamics simulation of liquid HF at a temperature of T=278 K and a volume of 20 cm3 mol−1. Results for the radial distribution functions and the diffusion coefficient are presented.

DOI: 10.1063/1.436346