Accurate Born-Oppenheimer potentials for excited $\Sigma^{+}$ states of the hydrogen molecule
Atomic Physics
2023-02-28 v2
Abstract
We report on highly accurate calculations of Born-Oppenheimer potentials for excited states of the hydrogen molecule for all possible combinations of singlet/triplet and gerade/ungerade symmetries up to . A relative accuracy of (0.00002 cm) or better is achieved for all the internuclear distances and all the excited states under consideration -- an improvement with respect to the best results available in the literature by at least 6 orders of magnitude. Presented variational calculations rely on efficient evaluation of molecular integrals with the explicitly correlated exponential basis in arbitrary precision arithmetics.
Keywords
Cite
@article{arxiv.2104.03174,
title = {Accurate Born-Oppenheimer potentials for excited $\Sigma^{+}$ states of the hydrogen molecule},
author = {Michał Siłkowski and Magdalena Zientkiewicz and Krzysztof Pachucki},
journal= {arXiv preprint arXiv:2104.03174},
year = {2023}
}