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Journal ArticleDOI

Dirac–Fock one-centre calculations show (114)H 4 to resemble PbH 4

P. Pyykkö, +1 more
- 01 Mar 1977 - 
- Vol. 266, Iss: 5600, pp 336-337
TLDR
In this paper, the relativistic treatment becomes imperative to predict the chemical behaviour of the superheavy elements and the tetrahydride of the element 114 or eka-lead.
Abstract
RELATIVISTIC effects have a considerable influence on the chemical behaviour of the heavier elements. Our Dirac–Fock one-centre expansion calculations1–3 indicate that the X–H bond lengths, Re, suffer a relativistic contraction of about 5% for PbH4 (ref. 1) or AuH (ref. 2) and 7% for TlH (ref. 3). If the relativistic effects are included, however, these Re values mostly agree with experiment to within 2–3%. Relativistic effects also seem to be the main cause of the chemical difference between silver and gold2 and, possibly, of the dominant monovalency of thallium3. A relativistic treatment becomes imperative to predict the chemical behaviour of the superheavy elements. Following evidence for primordial superheavy elements4, we present here results for the tetrahydride of the element 114 or eka-lead. We believe that such a calculation gives a reasonable estimate for the covalent radius of this element. Although the dominant valency of 114 is expected to be 2, some tetravalent compounds are also expected to be stable7. As the latter valency is more convenient for calculations, having closed shells, we here consider (114)H4.

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Citations
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Journal ArticleDOI

Relativity and the periodic system of elements

TL;DR: In this article, the relativistic effects are defined as the difference between the case of a finite speed of light as in the world we live in and of an infinite speed of time as assumed by most theoretical chemistry.
Journal ArticleDOI

Relativistic effects in gold chemistry. I. Diatomic gold compounds

TL;DR: In this article, relativistic and non-relativistic Hartree-Fock (HF) and configuration interaction (CI) calculations have been performed in order to analyze the relativity and correlation effects in various diatomic gold compounds.
Book ChapterDOI

Relativistic Quantum Chemistry

TL;DR: In this article, a summary of the relativistic calculations on multielectron or multicenter problems is provided, including relativism effects on the chemical properties of the periodic system of elements.
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Advances in the Production and Chemistry of the Heaviest Elements

TL;DR: This poster presents a probabilistic procedure for determining the response of various materials to Radiochemistry-like properties in the presence of non-volatile organic molecules.
References
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Book

Advanced Inorganic Chemistry

TL;DR: Cotton and Wilkinson's Advanced Inorganic Chemistry (AIC) as discussed by the authors is one of the most widely used inorganic chemistry books and has been used for more than a quarter century.
Journal ArticleDOI

Relativistic Dirac-Fock expectation values for atoms with Z = 1 to Z = 120

TL;DR: In this paper, the average energy of the LS ground-state configuration of neutral atoms with Z = 1 to Z = 120 was calculated for open-shell systems and compared with nonrelativistic Hartree-Fock results.
Journal ArticleDOI

Are elements 112, 114, and 118 relatively inert gases?

TL;DR: The results of the application of relativistic Hartree-fock orbitals to the covalent ponding of elements 112, 114, and 118 lead to the conclusion that these elements are relatively inept as mentioned in this paper.
Journal ArticleDOI

Dirac-Fock one-centre calculations. The molecules CuH, AgH and AuH including p-type symmetry functions

TL;DR: In this article, relativistic and non-relativistic Hartree-Fock one-centre expansion calculations including valence s and p orbitals are reported for CuH, AgH and AuH molecules.
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