Electron correlation effects on the N2–N2 interaction

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Abstract
Ab initio self‐consistent field, configuration interaction, and many‐body perturbation theory methods are used to calculate the intermolecular potential between two nitrogen molecules. The emphasis is placed on the repulsive region important at the temperatures and pressures encountered in detonations. In addition, electron gas calculations are employed to fit and extend the ab initio data. We also generate effective spherical potentials which fit dilute gas virial, viscosity, and differential scattering data while being constrained by Hugoniot or ab initio data in the repulsive region. Finally, we discuss the roles of electron correlation and of many‐body effects on the N2–N2 interaction. Comparisons are also made to the Ar2 potential where similar ab initio calculations are compared to an accurate empirical potential.