2013/02/04 by Anastasia Borschevsky, V. Pershina, Ephraim Eliav +1 · 1 citation
Physics and Astronomy · Materials Science · Chemistry · #Atomic and Molecular Physics #Advanced Chemical Physics Studies #Boron and Carbon Nanomaterials Research #Polarizability #Atomic physics #Physics #Relativistic quantum chemistry #Coupled cluster #Ionization #Ab initio #Electron affinity (data page) #Valence electron #Ionization energy #Main group element #Valence (chemistry) #Electron #Electronic correlation #Atomic orbital #Atomic number #Ab initio quantum chemistry methods #Hamiltonian (control theory) #Ion #Chemistry #Quantum mechanics #Molecule
paper · doi:10.1103/physreva.87.022502
openalex publication_date 2013/02/04 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
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.