The chemistry of superheavy elements. III. Theoretical studies on element 113 compounds

@article{Seth1999TheCO,
  title={The chemistry of superheavy elements. III. Theoretical studies on element 113 compounds},
  author={M. Seth and P. Schwerdtfeger and K. F{\ae}gri},
  journal={Journal of Chemical Physics},
  year={1999},
  volume={111},
  pages={6422-6433}
}
The chemistry of element 113 is investigated by theoretical methods. The results of fully relativistic calculations for (113)H and (113)F are compared with those derived by other techniques to obtain an indication of the accuracy of the more approximate models as well as the importance of including scalar and/or spin–orbit relativistic effects. Both of these effects are found to be important. The spin–orbit coupled pseudopotential approximation yields results of satisfactory accuracy, but the… Expand
Superheavy Elements – Chemistry and Spectroscopy
Superheavy elements, a somewhat loose term usually applied to elements with atomic number above 100, exhibit chemical and spectroscopic properties that are not necessarily extrapolations of lighterExpand
The Chemistry of the Heaviest Elements
Theoretical and experimental investigations of the chemical properties of the heaviest elements are among the most fundamental and important in all of chemistry. They seek to probe the uppermostExpand
Scalar relativistic and spin-orbit effects in closed-shell superheavy-element monohydrides
Relativistic and electron correlation effects are investigated for the closed-shell superheavy-element monohydrides RgH, 112H + , 113H, 114H + , 117H, 118H + , 119H, and 120H + . Periodic trends areExpand
Chemical studies of elements with Z ⩾ 104 in gas phase
Chemical investigations of superheavy elements in the gas-phase, i.e. elements with Z≥104Z≥104, allow assessing the influence of relativistic effects on their chemical properties. Furthermore, forExpand
Theoretical Chemistry of the Heaviest Elements
Theoretical chemical research in the area of the heaviest elements is extremely important. It deals with predictions of properties of exotic species and their behavior in sophisticated and expensiveExpand
Electronic Structure and Chemistry of the Heaviest Elements
Investigations of chemical properties of the heaviest elements are among the most fundamental in all of chemistry. They seek to probe the uppermost reaches of the periodic table of the elements whereExpand
Properties of closed-shell superheavy element hydrides and halides using coupled-cluster method and density functional theory with spin-orbit coupling.
TLDR
CCSD(T) results with spin-orbit coupling (SOC) included in self-consistent field (SCF) calculations provide highly accurate estimates for properties of these molecules, and PBE0 is shown to be able to give rise to results that agree best with those of CCSD (T) in scalar-relativistic calculations among the investigated XC functionals. Expand
Relativity in the electronic structure of the heaviest elements and its influence on periodicities in properties
Abstract Theoretical chemical studies demonstrated crucial importance of relativistic effects in the physics and chemistry of superheavy elements (SHEs). Performed, with many of them, in a close linkExpand
Electronic structure and properties of superheavy elements
Abstract Spectacular developments in the relativistic quantum theory and computational algorithms in the last few decades allowed for accurate calculations of properties of the superheavy elementsExpand
Theoretical modelling of the adsorption of thallium and element 113 atoms on gold using two-component density functional methods with effective core potentials
Abstract The adsorption of thallium and element 113 atoms on a gold surface has been modelled by cluster calculations. Quasirelativistic two-component density functional calculations that includeExpand
...
1
2
3
4
5
...

References

SHOWING 1-10 OF 75 REFERENCES
The chemistry of the superheavy elements. I. Pseudopotentials for 111 and 112 and relativistic coupled cluster calculations for (112)H+, (112)F2, and (112)F4
One- and two-component (spin–orbit coupled) relativistic and nonrelativistic energy adjusted pseudopotentials and basis sets for the elements 111 and 112 are presented. Calculations on the positivelyExpand
Chemical properties of element 106 (seaborgium)
The synthesis, via nuclear fusion reactions, of elements heavier than the actinides, allows one to probe the limits of the periodic table as a means of classifying the elements. In particular,Expand
Large relativistic effects in molecular properties of the hydride of superheavy element 111
Abstract Relativistic and electron correlation contributions in the hydride of the recently discovered superheavy element 111 were studied using ab-initio methods within different relativisticExpand
The chemistry of the superheavy elements. II. The stability of high oxidation states in group 11 elements: Relativistic coupled cluster calculations for the di-, tetra- and hexafluoro metallates of Cu, Ag, Au, and element 111
The stability of the high oxidation states +3 and +5 in Group 11 fluorides is studied by relativistic Mo/ller–Plesset (MP) and coupled cluster methods. Higher metal oxidation states are stabilized byExpand
Two-component calculations for the molecules containing superheavy elements: Spin–orbit effects for (117)H, (113)H, and (113)F
We have calculated bond lengths, harmonic vibrational frequencies, and dissociation energies for (117)H, (113)H, and (113)F using relativistic effective core potentials (RECPs) with one-electronExpand
Chemistry of the Transactinide Elements
The experimentally known chemical properties of the transactinide elements 104 and 105, and the experimental techniques used to study these properties on an atom-at-a-time base, are reviewed. TheExpand
Chemistry of the Heaviest Elements
Studies of the chemical properties of the elements at the uppermost end of the periodic table are discussed. Some historical perspective is given, but major emphasis is on recent studies. Isotopes ofExpand
Relativistic effects in gold chemistry. I. Diatomic gold compounds
Nonrelativistic and relativistic Hartree–Fock (HF) and configuration interaction (CI) calculations have been performed in order to analyze the relativistic and correlation effects in various diatomicExpand
Abinitio effective core potentials including relativistic effects. V. SCF calculations with ω–ω coupling including results for Au2+, TlH, PbS, and PbSe
Ab initio self‐consistent field calculations are reported for a series of diatomic molecules using relativistic effective core potentials (REP) and basis sets appropriate for ω–ω coupling. TheExpand
Relativistic ab initio molecular structure calculations including configuration interaction with application to six states of TlH
A system for the inclusion of spin‐orbit coupling along with moderate scale CI in calculations for molecules containing very heavy elements is demonstrated. In this effective potential procedureExpand
...
1
2
3
4
5
...