Stability and spectral properties of the dication Ne 2+2

Abstract

The dication Ne²⁺₂ and its stability properties are studied by ab initio methods. Assuming the Born–Oppenheimer approximation and employing multireference configuration interaction techniques, potential energy curves of its low-lying electronic spectrum have been computed and analyzed. In addition to identifying metastable electronic and vibrational states, possible electronic transitions and decay mechanisms are examined. Our results also shed new light on the role of the dication as an excimer system and the interpretation of experimentally observed continua in Ne₂ ultraviolet emission spectra.