English

Born-Oppenheimer potential for H$_2$

Chemical Physics 2015-05-19 v2

Abstract

The Born-Oppenheimer potential for the 1Σg+^1\Sigma_g^+ state of H2_2 is obtained in the range of 0.1 -- 20 au, using analytic formulas and recursion relations for two-center two-electron integrals with exponential functions. For small distances James-Coolidge basis is used, while for large distances the Heitler-London functions with arbitrary polynomial in electron variables. In the whole range of internuclear distance about 101510^{-15} precision is achieved, as an example at the equilibrium distance r=1.4011r=1.4011 au the Born-Oppenheimer potential amounts to 1.1744759314002167(3)-1.174\,475\,931\,400\,216\,7(3). Results for the exchange energy verify the formula of Herring and Flicker [Phys. Rev. {\bf 134}, A362 (1964)] for the large internuclear distance asymptotics. The presented analytic approach to Slater integrals opens a window for the high precision calculations in an arbitrary diatomic molecule.

Keywords

Cite

@article{arxiv.1007.0322,
  title  = {Born-Oppenheimer potential for H$_2$},
  author = {Krzysztof Pachucki},
  journal= {arXiv preprint arXiv:1007.0322},
  year   = {2015}
}

Comments

14 pages, 5 tables, 1 figure, corrected numerics

R2 v1 2026-06-21T15:43:47.922Z