An intermolecular force model for (HF)2
- 1 July 1978
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 69 (1) , 63-66
- https://doi.org/10.1063/1.436346
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.Keywords
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