English

Born-Oppenheimer potentials for $\Pi$, $\Delta$, and $\Phi$ states of the hydrogen molecule

Atomic Physics 2023-01-11 v1 Chemical Physics

Abstract

We report on accurate variational calculations of the Born-Oppenheimer potential for excited states of the hydrogen molecule with Π\Pi, Δ\Delta, and Φ\Phi symmetries. The obtained potential energy curves reach the relative precision of 10910^{-9} or better along internuclear distances of 0.01 -- 20 au. Calculations rely on recursive evaluation of two-center two-electron molecular integrals with exponential functions in arbitrary precision arithmetics. Our results for most of the states are the first ever reported, and for the previously calculated states constitute an improvement by several orders of magnitude.

Keywords

Cite

@article{arxiv.2203.12080,
  title  = {Born-Oppenheimer potentials for $\Pi$, $\Delta$, and $\Phi$ states of the hydrogen molecule},
  author = {Michał Siłkowski and Krzysztof Pachucki},
  journal= {arXiv preprint arXiv:2203.12080},
  year   = {2023}
}

Comments

14 pages, 4 figures, 3 tables, submitted to Molecular Physics