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Consistent Anisotropic Repulsions for Simple Molecules

Sorin Bastea·Francis H. Ree
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Abstract

We extract atom-atom potentials from the effective spherical potentials that suc cessfully model Hugoniot experiments on molecular fluids, e.g., $O_2$ and $N_2$. In the case of $O_2$ the resulting potentials compare very well with the atom-atom potentials used in studies of solid-state propertie s, while for $N_2$ they are considerably softer at short distances. Ground state (T=0K) and room temperatu re calculations performed with the new $N-N$ potential resolve the previous discrepancy between experimental and theoretical results.

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Sorin Bastea, Francis H. Ree. 2000-12-01. Consistent Anisotropic Repulsions for Simple Molecules. https://doi.org/10.1103/physrevb.62.5478

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