Electronic configurations and the periodic table for superheavy elements

Nefedov, V. I.; Trzhaskovskaya, M. B.; Yarzhemskiĭ, V. G.

doi:10.1134/s0012501606060029

Cited by 48 publications

(37 citation statements)

References 11 publications

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“…More recently, Nefedov and coll. proposed similar results, taking into account relativistic effects [29,30].…”

Section: Introductionsupporting

confidence: 55%

“…More recent works [30,1] used the AL approximation. We have performed fully relaxed calculations for a number of configurations, in the OL approximation.…”

Section: The Structure Of the Ground State Of Element 140mentioning

confidence: 99%

“…In Ref. [30], the ground state of element 140 was attributed the configuration 8s 2 8p 2 7d6 f 3 5g 14 .…”

Section: The Structure Of the Ground State Of Element 140mentioning

confidence: 99%

“…PI wishes to thank Jean-Paul Desclaux with whom the mcdfgme 2010 version is being developed, and Valeria Pershina for interesting discussions and for bringing to his attention Refs. [29,30]. All authors wish to thank Pekka Pyykkö for many years of fruitful collaboration.…”

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Are MCDF calculations 101% correct in the super-heavy elements range?

2011

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We explore QED and many-body effects in superheavy elements up to Z = 173 using the multiconfiguration Dirac-Fock method. We study the effect of going beyond the average-level approximation on the determination of the ground state of element 140, and compare with the recent work of Pekka Pyykkö on the periodic table for super heavy elements [1]. We confirm that QED corrections are of the order of 1% on ionization energies. We show that the atomic number at which the 1s shell dives into the negative energy continuum is 173, and is not affected by the approximation employed to evaluate the electron-electron interaction.

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“…More recently, Nefedov and coll. proposed similar results, taking into account relativistic effects [29,30].…”

Section: Introductionsupporting

confidence: 55%

“…More recent works [30,1] used the AL approximation. We have performed fully relaxed calculations for a number of configurations, in the OL approximation.…”

Section: The Structure Of the Ground State Of Element 140mentioning

confidence: 99%

“…In Ref. [30], the ground state of element 140 was attributed the configuration 8s 2 8p 2 7d6 f 3 5g 14 .…”

Section: The Structure Of the Ground State Of Element 140mentioning

confidence: 99%

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confidence: 99%

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Are MCDF calculations 101% correct in the super-heavy elements range?

2011

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“…In these heavy systems several configurations could often be very close to each other in terms of energy. Since these configurations could interact with each other [17], multiconfiguration Dirac-Fock calculations with the inclusion of a total angular momentum coupling scheme is recommended. For example, in the case of Z = 125 three configurations have been identified [17]:…”

Section: Electron Configurations and Atomic Binding Energiesmentioning

confidence: 99%

Conversion coefficients for superheavy elements

Kibédi

Trzhaskovskaya

Gupta

et al. 2012

Atomic Data and Nuclear Data Tables

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In this paper we report on internal conversion coefficients for Z = 111 to Z = 126 superheavy elements obtained from relativistic Dirac-Fock (DF) calculations. The effect of the atomic vacancy created during the conversion process has been taken into account using the so called "Frozen Orbital" approximation. The selection of this atomic model is supported by our recent comparison of experimental and theoretical conversion coefficients across a wide range of nuclei. The atomic masses, valence shell electron configurations, and theoretical atomic binding energies required for the calculations were adopted from a critical evaluation of the published data. The new conversion coefficient data tables presented here cover all atomic shells, transition energies from 1 keV up to 6000 keV, and multipole orders of 1 to 5. A similar approach was used in our previous calculations [1] for Z = 5 − 110.

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Electronic Structure of the Transactinide Atoms

Eliav

Kaldor

Borschevsky

2018

Encyclopedia of Inorganic and Bioinorganic Chemistry

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Electronic structure and atomic properties of the transactinide or superheavy elements (SHEs) are reviewed. The properties of interest include electronic configurations of the ground states, ionization potentials, electron affinities, and excitation energies, which are associated with the spectroscopic and chemical behavior of these elements, and are therefore of considerable interest. Accurate predictions of these quantities require high‐order inclusion of relativity and electron correlation on equal footing. The four‐component Dirac–Coulomb–Breit Hamiltonian serves as the framework for the treatment, to include all terms up to second order in the fine‐structure constant α . Electron correlation is treated by the state‐of‐art relativistic Fock‐space coupled‐cluster method. The quality of the calculations is assessed by applying the same methods to lighter homologs, where the experimental information is available. This comparison shows very good agreement, within a few hundredths of an electronvolt, and similar accuracy is expected for the SHEs. Many of the properties predicted for the SHEs differ significantly from what may be expected by straightforward extrapolation of lighter homologies, demonstrating that the structure and chemistry of SHEs are strongly affected by relativity, making determination of their place in the Periodic Table a challenge.

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Electronic configurations and the periodic table for superheavy elements

Cited by 48 publications

References 11 publications

Are MCDF calculations 101% correct in the super-heavy elements range?

Are MCDF calculations 101% correct in the super-heavy elements range?

Conversion coefficients for superheavy elements

Electronic Structure of the Transactinide Atoms

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