Studies of Lanthanides 6s Ionization Energy

Abstract

This work is aimed at the multi-configuration Hartree-Fock calculations of the 6s ionization energies of lanthanides with configurations [Xe]4f^{N}6s^{2}. Authors have used the ATSP MCHF version in which there are new codes for calculation of spin-angular parts of matrix elements of the operators of intraatomic interactions written on the basis of the methodology Gaigalas, Rudzikas and Froese Fischer, based on the second quantization in coupled tensorial form, the angular momentum theory in 3 spaces (orbital, spin and quasispin), graphical technique of spin-angular integrations and reduced coefficients (subcoefficients) of fractional parentage. This methodology allows us to study the configurations with open f-shells without any restrictions, thus providing the possibility to investigate heavy atoms and ions as well as to obtain reasonably accurate values of spectroscopic data for such complex many-electron systems.