Abstract
We present fully relativistic coupled cluster calculations of ionization potentials, electron affinities, and polarizabilities of superheavy elements 114 and 118, along with their lighter homologues, lead and radon. The combination of the 4-component Dirac Hamiltonian with the state of the art coupled cluster approach allows us to achieve very good agreement with experimental values for the lighter elements; similar precision can be expected for our predictions for the superheavy atoms. The trends in the atomic properties are discussed, demonstrating the strong relativistic effects. Using the calculated atomic properties, adsorption enthalpies of the superheavy atoms on inert surfaces are estimated and shown to be rather low for both elements.
Highlights
Theoretical investigations of atomic properties of the superheavy elements allow us to gain a fundamental insight into the influence of relativity on electronic structure
We present fully relativistic coupled cluster calculations of ionization potentials, electron affinities, and polarizabilities of superheavy elements 114 and 118, along with their lighter homologues, lead and radon
The combination of the 4-component Dirac Hamiltonian with the state of the art coupled cluster approach allows us to achieve very good agreement with experimental values for the lighter elements; similar precision can be expected for our predictions for the superheavy atoms
Summary
Theoretical investigations of atomic properties of the superheavy elements allow us to gain a fundamental insight into the influence of relativity on electronic structure. Knowledge of atomic properties of the superheavy elements can assist in experimental studies. The deposition temperatures are measured and related to the adsorption enthalpies, 4Hads. Using this method, the adsorption properties of the superheavy elements on various surfaces (usually on gold) can be compared to those of their lighter homologues in the groups. Theoretical predictions of the adsorption enthalpies are important for such experiments, in order to assess the feasibility of separation of the homologues on a given surface. Knowledge of 4Hads on inert materials, such as Teflon and polyethylene is valuable, as these materials are used as transport capillaries from the target chamber to the experimental setup
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