TY - JOUR

T1 - Atomic fine-structure calculations performed with a finite-nuclear-mass approach and with all-electron explicitly correlated Gaussian functions

AU - Kędziorski, Andrzej

AU - Stanke, Monika

AU - Adamowicz, Ludwik

N1 - Funding Information:
The contribution to this work of M.S. and A.K. has been supported by the Polish National Science Centre; grant DEC-2013/10/E/ST4/00033. This work has been also supported by a grant from the National Science Foundation; Grant No. 1856702. The authors are grateful to the University of Arizona Research Computing for providing computational resources for this work.
Funding Information:
The contribution to this work of M.S. and A.K. has been supported by the Polish National Science Centre ; grant DEC-2013/10/E/ST4/00033 . This work has been also supported by a grant from the National Science Foundation ; Grant No. 1856702 . The authors are grateful to the University of Arizona Research Computing for providing computational resources for this work.
Publisher Copyright:
© 2020 Elsevier B.V.

PY - 2020/7/16

Y1 - 2020/7/16

N2 - A general algorithm for calculating an atomic fine structure is developed and implemented. All-electron explicitly correlated Gaussian functions and a finite-nuclear-mass (FNM) variational method are used in the approach. The leading α2 relativistic and α3 (and approximate α4) QED corrections are accounted for (α is the fine-structure constant). The approach is tested in calculations of 3P states of the helium and beryllium atoms. The results are compared with experimental data and the systematic deviations -0.002 cm−1 and -0.7 cm−1 are found for 3PJ=0,1,2 excitation energies of 4He and 9Be, respectively.

AB - A general algorithm for calculating an atomic fine structure is developed and implemented. All-electron explicitly correlated Gaussian functions and a finite-nuclear-mass (FNM) variational method are used in the approach. The leading α2 relativistic and α3 (and approximate α4) QED corrections are accounted for (α is the fine-structure constant). The approach is tested in calculations of 3P states of the helium and beryllium atoms. The results are compared with experimental data and the systematic deviations -0.002 cm−1 and -0.7 cm−1 are found for 3PJ=0,1,2 excitation energies of 4He and 9Be, respectively.

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U2 - 10.1016/j.cplett.2020.137476

DO - 10.1016/j.cplett.2020.137476

M3 - Article

AN - SCOPUS:85089232949

SN - 0009-2614

VL - 751

JO - Chemical Physics Letters

JF - Chemical Physics Letters

M1 - 137476

ER -