Ab Initio Interatomic Potential Curves for NaNO₂ and the Simulation of the Molten Salt

Abstract

Ab initio potential energy curves are presented for (Na⁺)(NO₂⁻) as a function of the Na–N separation. The minimum energy configuration (Remark: Graphics omitted.), is similar to that observed in the room temperature ferroelectric solid. Empirical atom-atom potential energy functions based in part on the ab initio calculations, are used in a molecular dynamics computer simulation of the molten salt.