Relativistic and many-body effects in first-row transition-metal negative ions: Three Zn- bound states.

Abstract

In this work relativistic and many-body effects in transition-metal ions are treated independently. For the former, we have written an automated program which provides level-dependent (J) structure input (for both the electrostatic and the magnetic portion of the Breit operator) to Desclaux's multiconfigurational Dirac-Fock program. Also, the nonrelativistic treatment of many-body effects for these atoms via the configuration-interaction (CI) technique has been made much more efficient, in part by the removal of unnecessary (through first-order) parents, so as to make computational costs competitive with those associated with smaller species. We predict that all levels of ${\mathrm{Zn}}^{\mathrm{\ensuremath{-}}}$ 3${d}^{9}$4s4${{p}^{3}}^{6}$${\mathrm{D}}_{\mathrm{J}}$ are bound, with the lowest J=(9/2 bound by 0.810 eV and the highest J=1/2 by 0.511 eV, that ${\mathrm{Zn}}^{\mathrm{\ensuremath{-}}}$ 3${d}^{10}$4s4${{p}^{2}}^{4}$${\mathrm{P}}_{\mathrm{J}}$ is bound by 0.169 eV (J=1/2) and 0.136 eV (J=(5/2), and that ${\mathrm{Zn}}^{\mathrm{\ensuremath{-}}}$ 3${d}^{10}$4${p}^{3}$ $^{4}S_{3/2}$ is bound by 0.566 eV. The complete fine structure is given as well as the electric dipole oscillator strength for the $^{4}\ensuremath{\rightarrow}^{4}$S\ifmmode^\circ\else\textdegree\fi{} transition. All states are found to consist of at least 90% pure LS coupling. Finally, the configuration-interaction program referred to above will soon be modified to do relativistic CI calculations, thus removing the separability assumption.