English

Accurate Born-Oppenheimer potential for HeH+

Chemical Physics 2015-06-04 v1

Abstract

We demonstrate high accuracy calculations for the HeH+^+ molecule using newly developed analytic formulas for two-center two-electron integrals with exponential functions. The Born-Oppenheimer potential for the ground electronic 1Σ+^1\Sigma^+ state is obtained in the range of 0.1 -- 60 au with precision of about 101210^{-12} au. As an example at the equilibrium distance r=1.463283r=1.463\,283 au the Born-Oppenheimer potential amounts to 2.978708310771(1)-2.978\,708\,310\,771(1). Obtained results lay the ground for theoretical predictions in HeH+^+ with spectroscopic precision.

Cite

@article{arxiv.1203.3927,
  title  = {Accurate Born-Oppenheimer potential for HeH+},
  author = {Krzysztof Pachucki},
  journal= {arXiv preprint arXiv:1203.3927},
  year   = {2015}
}

Comments

7 pages

R2 v1 2026-06-21T20:35:46.932Z