Relativistic electronic structure studies on the heaviest elements

Abstract

Summary. Spectacular developments in relativistic quantum theory and computational algorithms in the last two decades allowed for accurate predictions of properties of the heaviest elements and their experimental behaviour. The most recent works in this area of investigations are overviewed. Preference is given to those related to experimental research. The role of relativistic effects is elucidated.

Atomic properties of superheavy elements No, Lr, and Rf

“…reviews [1][2][3]). Atomic calculations help to understand the role of the relativistic and manybody effects and provide important information for the planing and interpreting the measurements.…”

“…These elements are heavier analogs of ytterbium, lutetium and hafnium. No, Lr, and Rf were studied theoretically in [8][9][10][11][12][13][14][15][16][17] and experimentally in [1][2][3], but experimental spectra still have not been measured. Present relativistic calculation use the combination of the configuration interaction (CI) method with the linearized single-double coupled cluster method (CI+SD or CI+all-order) [18].…”

Combination of the single-double–coupled-cluster and the configuration-interaction methods: Application to barium, lutetium, and their ions

“…Most of the difference is in energy denominators. Energy denominators in equations (6) and (7) (22)(23)(24) in [23]) the energy denominators are shown explicitly and they are different from what can be fund in (6) and (7). Energy denominator of every term containing valence state v is corrected in [23] by the energy differenceǫ v − ǫ v , where ǫ v is the Hartree-Fock energy of the valence state v andǫ v is an external parameter.…”

“…Matrix elements ofĥ 2 in the SD approximation are given by (7). The notationΣ for the operator of the core-valence correlations was introduced in Ref.…”

“…The calculations are also needed to address the lack of experimental data, e.g. for such systems as superheavy elements [7,8] and highly-charged ions [9].…”