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Ab initio studies of atomic properties and experimental behavior of element 119 and its lighter homologs

Borschevsky, A., Pershina, V., Eliav, E. & Kaldor, U., 28-Mar-2013, In : Journal of Chemical Physics. 138, 12, 5 p., 124302.

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Static dipole polarizabilities of element 119 and its singly charged cation are calculated, along with those of its lighter homologs, Cs and Fr. Relativity is treated within the 4-component Dirac-Coulomb formalism and electron correlation is included by the single reference coupled cluster approach with single, double, and perturbative triple excitations (CCSD(T)). Very good agreement with available experimental values is obtained for Cs, lending credence to the predictions for Fr and element 119. The atomic properties in group-1 are largely determined by the valence ns orbital, which experiences relativistic stabilization and contraction in the heavier elements. As a result, element 119 is predicted to have a relatively low polarizability (169.7 a.u.), comparable to that of Na. The adsorption enthalpy of element 119 on Teflon, which is important for possible future experimental studies of this element, is estimated as 17.6 kJ/mol, the lowest among the atoms considered here. (C) 2013 American Institute of Physics. [http://dx.doi.org/10.1063/1.4795433]

Original languageEnglish
Article number124302
Number of pages5
JournalJournal of Chemical Physics
Volume138
Issue number12
Publication statusPublished - 28-Mar-2013
Externally publishedYes

    Keywords

  • COUPLED-CLUSTER METHOD, STATIC DIPOLE POLARIZABILITIES, ALKALI-METAL ATOMS, ELECTRONIC-STRUCTURE, SUPERHEAVY ELEMENTS, PERIODIC TABLE, BASIS-SETS, ENERGIES, CONTINUATION, AFFINITIES

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