Ionization potentials and radii of neutral and ionized species of elements 107 (bohrium) and 108 (hassium) from extended multiconfiguration Dirac-Fock calculations
Large multiconfiguration Dirac-Fock calculations were performed for all neutral and up to 7 and 8 times ionized species of elements 107 and 108, respectively, as well as all the homologous elements Mn, Tc, Re, Fe, Ru, and Os for a number of different total angular momenta. Comparison of the resulting ionization potentials to the known values of the homologues allow an extrapolation and thus a prediction of the chemically important seven or eight ionization potentials of elements 107 or 108 as well as a prediction of some ionic radii.
Journal of Chemical Physics
- Pub Date:
- February 2002
- Ionization potentials electron affinities;
- Self-consistent-field methods;
- Relativistic and quantum electrodynamic effects in atoms and molecules