English

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

Atomic Physics 2023-07-26 v2 Computational Physics

Abstract

The potential energy curves for molecular ions up to N24+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 N24+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.

Keywords

Cite

@article{arxiv.2307.09217,
  title  = {Potential energy curves of molecular nitrogen up to $N_2^{4+}$},
  author = {Antonis Hadjipittas and Agapi Emmanouilidou},
  journal= {arXiv preprint arXiv:2307.09217},
  year   = {2023}
}

Comments

20 pages, 16 figures