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

Andrzej Kędziorski; Monika Stanke; Ludwik Adamowicz

doi:10.1016/j.cplett.2020.137476

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

Andrzej Kędziorski
, Monika Stanke
, Ludwik Adamowicz

Research output: Contribution to journal › Article › peer-review

11 Scopus citations

Abstract

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 ³P_J=0,1,2 excitation energies of ⁴He and ⁹Be, respectively.

Original language	English (US)
Article number	137476
Journal	Chemical Physics Letters
Volume	751
DOIs	https://doi.org/10.1016/j.cplett.2020.137476
State	Published - Jul 16 2020

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/j.cplett.2020.137476

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title = "Atomic fine-structure calculations performed with a finite-nuclear-mass approach and with all-electron explicitly correlated Gaussian functions",

abstract = "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.",

author = "Andrzej K{\c e}dziorski and Monika Stanke and Ludwik Adamowicz",

note = "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: {\textcopyright} 2020 Elsevier B.V.",

year = "2020",

month = jul,

day = "16",

doi = "10.1016/j.cplett.2020.137476",

language = "English (US)",

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journal = "Chemical Physics Letters",

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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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JO - Chemical Physics Letters

JF - Chemical Physics Letters

M1 - 137476

ER -

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

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