Consistent Anisotropic Repulsions for Simple Molecules

Details Consistent Anisotropic Repulsions for Simple Molecules Consistent Anisotropic Repulsions for Simple Molecules

2000-12-01

arxiv.org/abs/cond-mat/0012023v1

Phys. Rev. B 62, 5478 (2000)

Physics

Condensed Matter

Materials Science

RevTeX, 5 figures

Scientific paper

10.1103/PhysRevB.62.5478

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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