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 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 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