1993
DOI: 10.1063/1.465454
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Relativistic effects in physics and chemistry of element 105. IV. Their influence on the electronic structure and related properties

Abstract: Results of relativistic (Dirac-Slater and Dirac-Fock) and nonrelativistic (Hartree-Fock-Slater) atomic and molecular calculations have been compared for the group 5 elements Nb, Ta, and Ha and their compounds MCl, to elucidate the influence of relativistic effects on their properties especially in going from the 5d element Ta to the 6d element Ha. The analysis of the radial distribution of the valence electrons ofthe metals for electronic configurations obtained as a result of the molecular calculations and th… Show more

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Cited by 36 publications
(39 citation statements)
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“…DS-DVM calculations [112][113][114][115] suggest that the pentahalides of Db should be more volatile than those of its lighter homologs. Experimental volatility studies have failed to demonstrate this.…”
Section: Discussionmentioning
confidence: 99%
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“…DS-DVM calculations [112][113][114][115] suggest that the pentahalides of Db should be more volatile than those of its lighter homologs. Experimental volatility studies have failed to demonstrate this.…”
Section: Discussionmentioning
confidence: 99%
“…Atomic and ionic radii and the first through fifth ionization potentials were calculated in [111]. Differences between the chemical behavior of Db and the extrapolated properties of an eka-tantalum could result from a larger ionic radius, a different effective charge, and a different radial extension of the 6d orbitals, which are most important in its molecular bondings [100,[110][111][112][113][114][115]. Redox potentials were estimated for the group 5 elements, including the pseudohomolog Pa, on the basis of ionization potentials from MCDF calculations [111,116].…”
Section: Theoretical Predictionsmentioning
confidence: 99%
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“…Pershina and co-workers calculated that the covalency, stability of bonding, and the stability of the maximum 5+ valence state should increase down the group, while the 3+ and the 4+ valence state should decrease down the group. This is opposite to what one would expect in going from tantalum (5d) to hahnium (6d) and not taking relativity into account [Pershina 1992a, Pershina 1993 [Hoffman 1994]. …”
Section: Hahniummentioning
confidence: 79%
“…Fig. 3 (left) [10]. The relativistic contraction of the main maximum are 3%, 9.1%, and 20.5%, respectively.…”
Section: Relativistic Effects In the Chemistry Of The Transuranium Elmentioning
confidence: 92%