title: Relativistic energy-consistent pseudopotentials for superheavy elements 119 and 120 including quantum electrodynamic effects.
abstract: Relativistic energy-consistent pseudopotentials for the superheavy elements with nuclear charges 119 and 120 replacing 92 electrons of a [Xe]4f(14)5d(10)5f(14) core were adjusted to relativistic multi-configuration Dirac-Coulomb-Breit finite nucleus all-electron reference data including lowest-order quantum electrodynamic effects, i.e., vacuum polarization and electron self-energy. The parameters were fitted by two-component multi-configuration Hartree-Fock calculations in the intermediate coupling scheme to the total valence energies of 131 to 140 relativistic states arising from 31 to 33 nonrelativistic configurations covering also anionic and highly ionized states, with mean absolute errors for the nonrelativistic configurations below 0.01 eV. Primitive basis sets for one- and two-component calculations with errors below 0.02 and 0.03 eV to the Hartree-Fock limit, respectively, as well as general contractions of these basis sets with double- to quadruple-zeta quality were obtained. Atomic highly correlated test calculations using the Fock-space coupled-cluster method yield for valence excitation energies and ionization potentials mean absolute errors of 26 cm(-1) and 59 cm(-1), respectively. Correlated and uncorrelated molecular test calculations show deficiencies below 0.005 Å for the bond lengths and 3 N m(-1) for the force constants.
authors: Institute for Theoretical Chemistry, University of Cologne, Greinstr. 4, 50939 Cologne, Germany. thangele@uni-koeln.de
authors: Tim
authors: T
authors: Hangele
authors: Michael
authors: M
authors: Dolg
authors: Peter
authors: P
authors: Schwerdtfeger