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• W2153672372 abstract "Abstract We discuss the ground states of LnF for all the lanthanides, based on Dirac–Fock–Roothaan (DFR) calculations with average‐configuration in the reduced frozen‐core approximation. The electron configurations of the ground states are (4 f ) n −1 (5 d ) 1 (6 s ) 1 for LaF ∼ NdF, (4 f ) n (6 s ) 1 for PmF and SmF, and (4 f ) n −1 (6 s ) 2 for EuF ∼ LuF, in contrast to the (4 f ) n (6 s ) 1 configurations of the gaseous cation, Ln + . Although the ground state configuration varies, the bonding character in the ground states is ionic for all LnF; a single electron is transferred from the Ln atom to the F atom. We also discuss the excited states having configurations (4 f ) n −1 (6 s ) 2 , (4 f ) n −1 (5 d ) 1 (6 s ) 1 , and (4 f ) n (6 s ) 1 . The complete active space configuration interaction calculations were performed for GdF, using two kinds of DFR spinor sets, one of which is a nonrelativistic‐like spinor set and the other relativistic one. The nonrelativistic‐like spinor set gives 8 Σ − like (nonrelativistic like) ground state, which is consistent with the experiment. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009" @default.
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• W2153672372 date "2009-01-01" @default.
• W2153672372 modified "2023-10-18" @default.
• W2153672372 title "Electronic structures of lanthanide monofluorides in the ground state: Frozen-core Dirac-Fock-Roothaan calculations" @default.
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• W2153672372 doi "https://doi.org/10.1002/qua.22005" @default.
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