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Energy difference between the lowest doublet and quartet states states of the boron atom

Chemical Physics 2020-11-18 v2

Abstract

The energies of the lowest 2Pu^2P_u, 4Pg^4P_g and 2Dg2D_g states of the boron atom are calculated with μ\muhartree accuracy, in the basis of symmetrized, explicitly correlated Gaussian lobe functions. Finite nuclear mass and scalar relativistic corrections are taken into account. This study contributes to the problem of the energy differences between doublet and quartet states of boron, which have not been measured to date. It is found that the 2Pu4Pg^2P_u\rightarrow^4P_g excitation energy, recommended in the Atomic Spectra Database, appears underestimated by more than 300~cm1^{-1}.

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Cite

@article{arxiv.2009.08723,
  title  = {Energy difference between the lowest doublet and quartet states states of the boron atom},
  author = {Krzysztof Strasburger},
  journal= {arXiv preprint arXiv:2009.08723},
  year   = {2020}
}

Comments

research paper - 14 pages, 3 figures