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An effective EXP-6 potential energy function for pure nitrogen

1993; Elsevier BV; Volume: 196; Issue: 1 Linguagem: Inglês

10.1016/0378-4371(93)90083-g

1873-2119

Wei Zhang, Petrus J. Kortbeek, J. A. Schouten,

High-pressure geophysics and materials

An effective EXP-6 potential for pure nitrogen has been obtained from a comparison of calculated results, using the variational perturbation theory of Ross, with the experimental data of sound velocity and of density. The self-consistent integral equation theory of Zerah and Hansen has also been applied, using this potential, to calculate the density of nitrogen at various temperatures and up to very high pressures. The discrepancy between the two theories was found to be about 1% in an extensive range of temperature and pressure. Within the same theoretical context this potential yields better results than the previously proposed EXP-6 potentials.