Potential energy curves of molecular nitrogen up to N 24+

Abstract

Abstract The potential energy curves for molecular ions up to N 2 4 + are calculated in an ab initio manner using the multi configurational self-consistent field method. Specifically, we implement in an automatic way a previously used double loop optimisation scheme within the multi configurational self-consisted field method. We obtain the potential energy curves up to N 2 4 + ions with any combination of core, inner valence, and outer valence holes. Finally, we provide the code used to generate these potential energy curves.