Potential energy curves of molecular nitrogen up to $N_2^{4+}$

TL;DR

This paper presents ab initio calculations of potential energy curves for molecular nitrogen ions up to $N_2^{4+}$, using an automated multi configurational self-consistent field method, and provides the code for generating these curves.

Contribution

The paper introduces an automated implementation of a double loop optimization scheme within the MCSCF method for calculating potential energy curves of highly charged nitrogen ions.

Findings

Potential energy curves for $N_2^{4+}$ obtained

Method applicable to ions with various core and valence holes

Code provided for reproducing the calculations

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.