Chemistry Nexus

The low-lying electronic states of Rf⁺ and Rf are investigated by the relativistic coupled cluster method based on the Dirac-Coulomb-Breit Hamiltonian. A large basis set (34s24p19d13f8g5h4i) of Gaussian-type orbitals is used. The external 36 electrons are correlated. In contrast with recent multiconfiguration Dirac-Fock (MCDF) results, the 7s²6d^{2 3}F₂ state is found to be the ground state of the atom, lying about 0.30 eV below the 7s²7p6d ³D₂ state (the MCDF ground state). The dynamic correlation of the system, requiring virtual orbitals with l up to 6, is responsible for the reversal. The first ionization potential of the atom is predicted at 6.01 eV.¹

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