Ground State Electron Configuration of Rutherfordium: Role of Dynamic Correlation

1995/02/13 by Ephraim Eliav, Uzi Kaldor, Yasuyuki Ishikawa · 7 citations
Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Atomic and Molecular Physics #Atomic orbital #Atomic physics #Basis set #Configuration interaction #Coulomb #Coupled cluster #Electron #Electronic correlation #Excited state #Gaussian #Ground state #Hamiltonian (control theory) #Inorganic Chemistry and Materials #Molecule #Physics #Quantum mechanics

paper · doi:10.1103/physrevlett.74.1079

openalex publication_date 1995/02/13 · openalex created_date 2016/06/24 · openalex updated_date 2026/06/11

Abstract

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 7s²6d²³F₂ state is found to be the ground state of the atom, lying about 0.30 eV below the 7s²7p6d³D₂ 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.

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