Ab initio predictions of atomic properties of element 120 and its lighter group-2 homologuesBorschevsky, A., Pershina, V., Eliav, E. & Kaldor, U., 4-Feb-2013, In : Physical Review A. 87, 2, 8 p., 022502.
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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 within the four-component Dirac-Coulomb formalism; Breit or Gaunt terms are added in some cases. Electron correlation is included via the intermediate Hamiltonian Fock-space coupled cluster method for the spectra and ionization potentials and via the single reference coupled cluster singles and doubles with perturbative triples [CCSD(T)] approach for the electron affinities and polarizabilities. To assess the accuracy of the results, the atomic properties of the lighter homologues, Ba and Ra, are also calculated. Very good agreement with available experimental values is obtained, lending credence to the predictions for element 120. The atomic properties in group 2 are largely determined by the valence ns orbital, which experiences relativistic stabilization and contraction in the heavier group-2 elements. As a result, element 120 is predicted to have a relatively high ionization potential (5.851 eV), similar to that of Sr, and rather low electron affinity (0.021 eV) and polarizability (163 a.u.), comparable to those of Ca. The adsorption enthalphy of element 120 on Teflon, which is important for possible future experiments on this atom, is estimated as 35.4 kJ/mol, the lowest among the elements considered here. DOI: 10.1103/PhysRevA.87.022502
|Number of pages||8|
|Journal||Physical Review A|
|Publication status||Published - 4-Feb-2013|
- COUPLED-CLUSTER METHOD, ELECTRIC-DIPOLE POLARIZABILITIES, DENSITY-FUNCTIONAL THEORY, ALKALINE-EARTH ELEMENTS, MANY-BODY CALCULATIONS, GAUSSIAN-BASIS SET, NEGATIVE-IONS, METAL ATOMS, FINE-STRUCTURE, SUPERHEAVY ELEMENTS