Electronic structures of lanthanide monofluorides in the ground state: Frozen-core dirac-fock-roothaan calculations

Yuko Wasada-Tsutsui, Yoshihiro Watanabe, Hiroshi Tatewaki

Research output: Contribution to journalArticle

8 Citations (Scopus)

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 (4f)n-1 (5d)1 (6s)1 for LaF - NdF, (4f) n (6s)1 for PmF and SmF, and (4f)n-1 (6s) 2 for EuF ̃ LuF, in contrast to the (4f)n (6s) 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 (4f)n-1 (6s)2, (4f)n-1 (5d)1 (6s)1, and (4f)n (6s)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 8σ -- like (nonrelativistic like) ground state, which is consistent with the experiment.

Original languageEnglish
Pages (from-to)1874-1885
Number of pages12
JournalInternational Journal of Quantum Chemistry
Volume109
Issue number9
DOIs
Publication statusPublished - Jul 9 2009

All Science Journal Classification (ASJC) codes

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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