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 state is obtained in the range of 0.1 -- 60 au with precision of about au. As an example at the equilibrium distance au the Born-Oppenheimer potential amounts to . 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