Localization of electron states of
Tupitsyn I.I., Kaygorodov M.Y., Shabaev V.M.
St.Petersburg State University, Universitetskaya nab. 7/9, St.Petersburg, 199034, Russia
In Ref.1 it was claimed that the large relativistic effects in the oganesson atom, 294Og (Z = 118), smear out valence one-particle density, thus making it approaching the electron-gas regime. This conclusion was made using the analysis of electronic localization function (0
In the present work, we performed calculations of various quantities that characterize the degree of localization of valence wave functions and smearing of the valence shells. The Hartree-Fock method was used to calculate relativistic and non-relativistic ELFs, and the root mean square radii and standard deviations of the wave functions. The population of atomic orbitals and other quantities were calculated using the configuration interaction method. On the basis of the calculations performed, a conclusion was made that despite the fact that the ELF value in the valence region in the relativistic case is close to 0.5, the structure of atomic valence shells is preserved and the electron density distribution does not correspond to free electron gas.
This work was supported by the Russian Science Foundation
(Grant No. 19-12-00157) and RFBR-ROSATOM project (Grant No. 20-21-0009)
1. P. Jerabek it et. al., PRL,120, 053001 (2018)
2. A. D. Becke and K. E. Edgecombe, J. Chem. Phys. 92, 5397 (1990).