Born-Oppenheimer potential for H$_2$
Abstract
The Born-Oppenheimer potential for the state of H 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 precision is achieved, as an example at the equilibrium distance au the Born-Oppenheimer potential amounts to . 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.
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