Ground state electron configuration of Rutherfordium: Role of dynamic correlation

Journal Article · Mon Feb 13 04:00:00 EST 1995 · Physical Review Letters; (United States)

DOI:https://doi.org/10.1103/PhysRevLett.74.1079· OSTI ID:6545160

Eliav, E; Kaldor, U ^[1]; Ishikawa, Y ^[2]

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1. School of Chemistry, Tel Aviv University, 69978 Tel Aviv (Israel)
2. Department of Chemistry, University of Puerto Rico, P.O. Box 23346, San Juan, Puerto Rico 00931-3346 (United States)

The low-lying electronic states of Rf[sup +] and Rf are investigated by the relativistic coupled cluster method based on the Dirac-Coulomb-Breit Hamiltonian. A large basis set (34[ital s]24[ital p]19[ital d]13[ital f]8[ital g]5[ital h]4[ital i]) of Gaussian-type orbitals is used. The external 36 electrons are correlated. In contrast with recent multiconfiguration Dirac-Fock (MCDF) results, the 7[ital s][sup 2]6[ital d][sup 2] [sup 3][ital F][sub 2] state is found to be the ground state of the atom, lying about 0.30 eV below the 7[ital s][sup 2]7[ital p]6[ital d][sup 3][ital D][sub 2] state (the MCDF ground state). The dynamic correlation of the system, requiring virtual orbitals with [ital l] up to 6, is responsible for the reversal. The first ionization potential of the atom is predicted at 6.01 eV.

• OSTI ID: 6545160
• Journal Information: Physical Review Letters; (United States), Journal Name: Physical Review Letters; (United States) Vol. 74:7; ISSN 0031-9007; ISSN PRLTAO
• Country of Publication: United States
• Language: English

Related Subjects

664100* -- Theory of Electronic Structure of Atoms & Molecules-- (1992-)
74 ATOMIC AND MOLECULAR PHYSICS
CATIONS
CHARGED PARTICLES
CORRELATIONS
DATA
ELECTRON CORRELATION
ELEMENTS
ENERGY LEVELS
ENERGY RANGE
FUNCTIONS
GAUSS FUNCTION
GROUND STATES
HAMILTONIANS
INFORMATION
IONIZATION POTENTIAL
IONS
MATHEMATICAL OPERATORS
NUMERICAL DATA
QUANTUM OPERATORS
RELATIVISTIC RANGE
THEORETICAL DATA
TRANSURANIUM ELEMENTS