Accurate Single-Valued Double Many-Body Expansion Potential Energy Surface for Ground-State HN2

Abstract

A single-valued double many-body expansion potential energy surface is reported for ground-state HN2 by fitting accurate ab initio energies that have been suitably corrected by scaling for the H−N2 and N−NH regions. The energies of 900 geometries have been calculated at the multireference configuration interaction level, using aug-cc-pVQZ basis sets of Dunning and the full valence complete active space wave function as reference. The topographical features of the novel global potential energy surface are examined in detail.