Ionization potentials and electron affinities of the superheavy elements 115–117 and their sixth-row homologues Bi, Po, and At

Abstract

Calculations of the first and second ionization potentials and electron affinities of superheavy elements 115-117 are presented. The calculations are performed in the framework of the Dirac-Coulomb Hamiltonian, and the results are corrected for the Breit and QED contributions. Correlation is treated by the relativistic coupled cluster approach with single, double, and perturbative triple excitations [CCSD(T)]. The same approach is used to calculate the ionization potentials and electron affinities of the lighter homologues, Bi, Po, and At. Comparison of the available experimental values for these atoms, namely, the first ionization potentials (IPs) of Bi, Po, and At and the second IP and EA of Bi, with our results shows excellent agreement, within a few hundredths of an eV, lending credence to our predictions for their superheavy homologues. High-accuracy predictions are also made for the second ionization potentials and electron affinities of Po and At, where no experiment is available.

Electron structure of superheavy elements Uut, Fl and Uup (Z=113 to 115)

“…The difference between theory and experiment is on the level of ∼ 1%. WE also present in Table 1 the results of coupled-cluster (CC) calculations of the energy levels of Tl, Pb and Bi taken from the works devoted to superheavy elements E113 [12], E114 [17] and E115 [18]. All calculations are done with the same method and probably with the same set of computer codes.…”

“…For such systems accurate calculations are possible. The atoms were studied before mostly by multi-configuration Hartree-Fock and and coupled cluster methods [12,13,14,15,16,17,20,18]. In this paper we apply a recently developed method which combines linearized single-double couple cluster (SD) and configuration interaction (CI) methods.…”

Theoretical study of the electron structure of superheavy elements with an open 6d shell: Sg, Bh, Hs, and Mt

“…Some of the MCDF results we discuss in section VI. There are some model calculations of the basic parameters of the atoms, such as IP [19] and polarizabilities [20]. Accurate ab initio calculations of the spectra are practically absent.…”

Production of negatively charged radioactive ion beams

“…The value of g i /g 0 is approximated at 0.5 for these simulations. The poorly known electron affinity of Astatine is taken at 2.31 eV ( [39] and Rothe, private communication). For a tubular configuration, N = 20 based on previous studies with positive tubular surface ion sources [40].…”