A new intermolecular potential for liquid oxygen

We develop a new two-site Lennard-Jones intermolecular potential model for liquid oxygen where the two sites are centered on the nuclear positions. Th e Lennard-Jones epsilon and sigma parameters are determined by fitting expe rimental thermodynamic data in the liquid region of the phase diagram to re sults from molecular dynamics simulations. This procedure yields epsilon /k = 48 K, and sigma = 3.006 Angstrom. Using this potential we then calculate , again from molecular dynamics simulations, the static structure factor (o r site-site radial distribution function) and the second-rank rotational ti me-correlation function. In both cases our results are in excellent agreeme nt with experiment (from X-ray scattering and depolarized Raman spectroscop y, respectively). (C) 2001 Published by Elsevier Science B.V.