English

Ab initio potential energy curve for the ground state of beryllium dimer

Chemical Physics 2019-09-10 v1

Abstract

This work concerns \emph{ab initio} calculations of the complete potential energy curve and spectroscopic constants for the ground state X1Σg+X^1\Sigma_g^+ of the beryllium dimer, Be2_2. High accuracy and reliability of the results is one of the primary goals of the paper. To this end we apply large basis sets of Slater-type orbitals combined with high-level electronic structure methods including triple and quadruple excitations. The effects of the relativity are also fully accounted for in the theoretical description. For the first time the leading-order quantum electrodynamics effects are fully incorporated for a many-electron molecule. Influence of the finite nuclear mass corrections (post-Born-Oppenheimer effects) turns out to be completely negligible for this system. The predicted well-depth (De=934.5±2.5\mboxcm1D_e=934.5\pm2.5\,\mbox{cm}^{-1}) and the dissociation energy (D0=808.0\mboxcm1D_0=808.0\,\mbox{cm}^{-1}) are in a very good agreement with the most recent experimental data. We confirm the existence of the weakly bound twelfth vibrational level [Patkowski et al., Science 326, 1382 (2009)] and predict that it lies just about 0.5 \mboxcm1\mbox{cm}^{-1} below the onset of the continuum.

Keywords

Cite

@article{arxiv.1808.05683,
  title  = {Ab initio potential energy curve for the ground state of beryllium dimer},
  author = {Michał Lesiuk and Michał Przybytek and Justyna G. Balcerzak and Monika Musiał and Robert Moszynski},
  journal= {arXiv preprint arXiv:1808.05683},
  year   = {2019}
}