Theoretical Chemistry of the Heaviest Elements

Pershina, V.

doi:10.1007/0-306-48415-3_2

Cited by 20 publications

(73 citation statements)

References 140 publications

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“…However, many landmark accomplishments resulted from a number of new and detailed experimental findings and theoretical results over the last decade. For summaries and reviews of the theoretical work see [44][45][46][47][48][49].…”

Section: Nuclear Syntheses and Decaysmentioning

confidence: 99%

“…A detailed discussions of relativistic effects in general and specifically for SHE can be found in [82][83][84] and [44][45][46][47][48][49], respectively. The relativistic mass of the electron, m, is…”

Section: Relativistic Effectsmentioning

confidence: 99%

“…In transactinide compounds, SO coupling becomes similar, or even larger, in size compared with typical bond energies. The SO splitting of the valence 7 p electrons in element 118, e.g., may be as large as 11.8 eV [47]. Each of the three effects (direct and indirect relativistic effect and SO splitting) is of the same order of magnitude and grows roughly as Z 2 .…”

Section: Relativistic Effectsmentioning

confidence: 99%

“…Comprehensive reviews can be found about the chemistry of superheavy elements [25, 54-57, 61, 62], more specifically also on properties in the aqueous phase [60,132] and in gas phase [58,59,140], and about the state and power of theoretical models and their predictions of chemical properties [44][45][46][47][48][49]. Therefore, after a very brief introduction to each element, only selected interesting aspects will be discussed in the following.…”

Section: Chemical Propertiesmentioning

confidence: 99%

“…Thus, it is of great interest to study chemical properties of SHE in detail and to compare these with properties deduced from extrapolations and from modern relativistic-molecular calculations. Reviews of recent theoretical work including predictions of chemical properties can be found in [44][45][46][47][48][49]. Groundstate electronic configurations and information on oxidation states are listed in Table 1.…”

Section: Introduction and Historical Remarksmentioning

confidence: 99%

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Chemistry of superheavy elements

Schädel

2012

Radiochimica Acta

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Summary. The chemistry of superheavy elements -or transactinides from their position in the Periodic Table -is summarized. After giving an overview over historical developments, nuclear aspects about synthesis of neutron-rich isotopes of these elements, produced in hot-fusion reactions, and their nuclear decay properties are briefly mentioned. Specific requirements to cope with the one-atom-at-a-time situation in automated chemical separations and recent developments in aqueous-phase and gas-phase chemistry are presented. Exciting, current developments, first applications, and future prospects of chemical separations behind physical recoil separators ("pre-separator") are discussed in detail. The status of our current knowledge about the chemistry of rutherfordium (Rf, element 104), dubnium (Db, element 105), seaborgium (Sg, element 106), bohrium (Bh, element 107), hassium (Hs, element 108), copernicium (Cn, element 112), and element 114 is discussed from an experimental point of view. Recent results are emphasized and compared with empirical extrapolations and with fully-relativistic theoretical calculations, especially also under the aspect of the architecture of the Periodic Table.

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Section: Nuclear Syntheses and Decaysmentioning

confidence: 99%

Section: Relativistic Effectsmentioning

confidence: 99%

Section: Relativistic Effectsmentioning

confidence: 99%

Section: Chemical Propertiesmentioning

confidence: 99%

Section: Introduction and Historical Remarksmentioning

confidence: 99%

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Chemistry of superheavy elements

Schädel

2012

Radiochimica Acta

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Chemie superschwerer Elemente

Schädel

2006

Angewandte Chemie

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In den letzten Jahrzehnten sind immer mehr neue chemische Elemente entdeckt worden. Dass die schwersten, künstlich erzeugten Elemente am Ende des Periodensystems im Gebiet der lang erwarteten superschweren Elemente liegen, macht dies besonders spannend. Derzeit kommen bei diesen Entdeckungen noch hauptsächlich rein physikalische Techniken zum Einsatz, chemische Methoden haben allerdings stark aufgeholt. Fortgeschrittene, hochempfindliche Techniken ermöglichen es, die chemischen Eigenschaften dieser schwer fassbaren Elemente zu untersuchen. Oft sind es insgesamt weniger als zehn kurzlebige Atome – jedes einzelne individuell chemisch abgetrennt (“one atom at a time”) –, die entscheidende Informationen über grundlegende chemische Eigenschaften liefern. Diese Ergebnisse ermöglichen es, den Aufbau des Periodensystems der Elemente an seinem Ende zu bestimmen und den Einfluss der zunehmend starken relativistischen Effekte auf die chemischen Eigenschaften zu untersuchen. Dieser Aufsatz beschreibt schwerpunktmäßig die experimentellen Arbeiten zur Chemie superschwerer Elemente. Er enthält einen kurzen Abriss der relativistischen Theorie und behandelt einige wichtige historische und nukleare Aspekte.

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An open library of relativistic core electron density function for the QTAIM analysis with pseudopotentials

et al. 2018

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Based on two-component relativistic atomic calculations, a free electron density function (EDF) library has been developed for nearly all the known ECPs of the elements Li (Z = 3) up to Ubn (Z = 120), which can be interfaced into modern quantum chemistry programs to save the .wfx wavefunction file. The applicability of this EDF library is demonstrated by the analyses of the quantum theory of atoms in molecules (QTAIM) and other real space functions on HeCuF, PtO42+, OgF , and TlCl (DMSO) . When a large-core ECP is used, it shows that the corrections by EDF may significantly improve the properties of some density-derived real space functions, but they are invalid for the wavefunction-depending real space functions. To classify different chemical bonds and especially some nonclassical interactions, a list of universal criteria has also been proposed. © 2018 Wiley Periodicals, Inc.

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Theoretical Chemistry of the Heaviest Elements

Cited by 20 publications

References 140 publications

Chemistry of superheavy elements

Chemistry of superheavy elements

Chemie superschwerer Elemente

An open library of relativistic core electron density function for the QTAIM analysis with pseudopotentials

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