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The electron affinity (EA) of superheavy element Og is calculated by the use of the relativistic Fock-space coupled cluster (FSCC) and configuration interaction methods. The FSCC cluster operator expansion included single, double, and triple excitations treated in a non-perturbative manner. The Gaunt and retardation electron-electron interactions are taken into account. Both methods yield the results that are in agreement with each other. The quantum electrodynamics correction to EA is evaluated using the model Lamb-shift operator approach. The electron affinity of Og is obtained to be 0.076(4) eV.
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We present high accuracy relativistic coupled cluster calculations of the first and second ionisation potentials and the electron affinity of the heaviest element in the Periodic Table, Og. The results were extrapolated to the basis set limit and augmented with the higher order excitations (up to perturbative quadruples), the Breit contribution, and the QED self energy and vacuum polarisation corrections. We have performed an extensive investigation of the effect of the various computational parameters on the calculated properties, which allowed us to assign realistic uncertainties on our predictions. Similar study on the lighter homologue of Og, Rn, yields excellent agreement with experiment for the first ionisation potential and a reliable prediction for the second ionisation potential.
One of the most important properties influencing the chemical behavior of an element is the energy released with the addition of an extra electron to the neutral atom, referred to as the electron affinity (EA). Among the remaining elements with unknown EA is astatine, the purely radioactive element 85. Astatine is the heaviest naturally occurring halogen and its isotope $^{211}$At is remarkably well suited for targeted radionuclide therapy of cancer. With the At$^-$ anion being involved in many aspects of current astatine labelling protocols, the knowledge of the electron affinity of this element is of prime importance. In addition, the EA can be used to deduce other concepts such as the electronegativity, thereby further improving the understanding of astatines chemistry. Here, we report the first measurement of the EA for astatine to be 2.41578(7)eV. This result is compared to state-of-the-art relativistic quantum mechanical calculations, which require incorporation of the electron-electron correlation effects on the highest possible level. The developed technique of laser-photodetachment spectroscopy of radioisotopes opens the path for future EA measurements of other radioelements such as polonium, and eventually super-heavy elements, which are produced at a one-atom-at-a-time rate.
A relativistic version of the effective charge model for computation of observable characteristics of multi-electron atoms and ions is developed. A complete and orthogonal Dirac hydrogen basis set, depending on one parameter -- effective nuclear charge $Z^{*}$ -- identical for all single-electron wave functions of a given atom or ion, is employed for the construction of the secondary-quantized representation. The effective charge is uniquely determined by the charge of the nucleus and a set of electron occupation numbers for a given state. We thoroughly study the accuracy of the leading-order approximation for the total binding energy and demonstrate that it is independent of the number of electrons of a multi-electron atom. In addition, it is shown that the fully analytical leading-order approximation is especially suited for the description of highly charged ions since our wave functions are almost coincident with the Dirac-Hartree-Fock ones for the complete spectrum. Finally, we evaluate various atomic characteristics, such as scattering factors and photoionization cross-sections, and thus envisage that the effective charge model can replace other models of comparable complexity, such as the Thomas-Fermi-Dirac model for all applications where it is still utilized.
Core-polarization interactions are investigated in low-energy electron elastic scattering from the atoms In,Sn,Eu,Au and At through the calculation of their electron affinities. The complex angular momentum method wherein is embedded the vital electron-electron correlations is used. The core-polarization effects are studied through the well investigated rational function approximation of the Thomas-Fermi potential,which can be analytically continued into the complex plane. The EAs are extracted from the large resonance peaks in the calculated low-energy electron atom scattering total cross sections and compared with those from measurements and sophisticated theoretical methods. It is concluded that when the electron-electron correlation effects and core polarization interactions are accounted for adequately the importance of relativity on the calculation of the electron affinities of atoms can be assessed. For At, relativistic effects are estimated to contribute a maximum of about 3.6 percent to its (non-relativistic) calculated electron affinity.
Hartree-Fock atom in a strong electric static field is considered. It is demonstrated that exchange between outer and inner electrons, taken into account by the so-called Fock term affects strongly the long-range behavior of the inner electron wave function. As a result, it dramatically increases its probability to be ionized. A simple model is analyzed demonstrating that the decay probability, compared to the case of a local (Hartree) atomic potential, increases by many orders of magnitude. As a result of such increase, the ratio of inner to outer electrons ionization probability became not too small. It is essential that the effect of exchange upon probability of inner electron ionization by strong electric field is proportional to the square of the number of outer electrons. It signals that in clusters the inner electron ionization by strong field, the very fact of which is manifested by e.g. high energy quanta emission, has to be essentially increased as compared to this process in gaseous atomic objects.
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