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The electronic structure and properties of group 8 oxides MO4, where M=Ru, Os, and Element 108, Hs
Fully relativistic density functional calculations have been performed for group 8 tetroxides MO4, where M=Ru, Os, and element 108, Hs. The electronic structure analysis has shown HsO4 to be veryExpand
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Intermetallic compounds of the heaviest elements: the electronic structure and bonding of dimers of element 112 and its homolog Hg
Abstract Fully relativistic (four-component) density-functional calculations were performed for the element 112 dimers (112)X (X = Pd, Cu, Ag and Au) and those of its lighter homolog, Hg. AExpand
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Theoretical Estimates of Redox Potentials for Group 6 Elements, Including Element 106, Seaborgium, in Acid Solutions
Standard reduction potentials for group 6 elements, including element 106 (Sg), in acid solutions have been estimated on the basis of ionization potentials calculated using the multiconfigurationExpand
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Ionization potentials and electron affinities of the superheavy elements 115-117 and their sixth-row homologues Bi, Po, and At
Calculationsofthefirstandsecondionizationpotentialsandelectronaffinitiesofsuperheavyelements115‐117 are presented. The calculations are performed in the framework of the Dirac-Coulomb Hamiltonian,Expand
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Ab initio predictions of atomic properties of element 120 and its lighter group-2 homologues
The ionization potentials, excitation energies, and electron affinity of superheavy element 120 and the polarizabilities of its neutral and ionized states are calculated. Relativity is treated withinExpand
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Total Energy Calculations of RfCl4 and Homologues in the Framework of Relativistic Density Functional Theory
Calculations of total and binding energies of group IV tetrachlorides MCl4 (M = Ti, Zr, Hf, and element 104, Rf) were performed using the four-component fully relativistic density functional method.Expand
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Relativistic effects in physics and chemistry of element 105. III. Electronic structure of hahnium oxyhalides as analogs of group 5 elements oxyhalides
Electronic structures of MOCl3 and MOBr3 molecules, where M=V, Nb, Ta, Pa, and element 105, hahnium, have been calculated using the relativistic Dirac–Slater discrete‐variational method. TheExpand
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Ionization potentials and radii of neutral and ionized species of elements 107 (bohrium) and 108 (hassium) from extended multiconfiguration Dirac–Fock calculations
Large multiconfiguration Dirac–Fock calculations were performed for all neutral and up to 7 and 8 times ionized species of elements 107 and 108, respectively, as well as all the homologous elementsExpand
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Relativistic effects in physics and chemistry of element 105. IV. Their influence on the electronic structure and related properties
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 theirExpand
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