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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 nΣ+n\,\Sigma^{+} states of the hydrogen molecule for all possible combinations of singlet/triplet and gerade/ungerade symmetries up to n=7n=7. A relative accuracy of 101010^{-10} (0.00002 cm1^{-1}) 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}
}