Theoretical study of low lying electronic states of GdO

Y. Sakai, T. Nakai, Koichi Mogi, E. Miyoshi

    Research output: Contribution to journalArticle

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    Abstract

    Low lying electronic states of GdO have been investigated by complete active space SCF (CASSCF) and multireference singly and doubly excited configuration interaction (MRSDCI) calculations using the model core potential (MCP) method. The 4f electrons of Gd were included explicitly in the valence space. Relativistic effects were incorporated in the MCP and basis sets for Gd at the level of Cowan and Griffin's quasirelativistic Hartree—Fock method. The 9Σ state (f7σ) was the ground state, and excited states, 9Δ, 9Π, 29Σ, 7Σ, 7Δ, 7Π, and 27E, lay between 0 ∼ 22 300 cm−1. The energy separations for these states agreed well with available experimental values. Calculated GdO bond lengths and vibrational frequencies for these states are in the ranges of 1.81–1.85 Å and of 800–880 cm−1, respectively. Mulliken population analysis showed that the gross population of the 4f orbitals was 7.1 e for all these states, and that the 4f electrons were strongly localized on Gd atom. The effective charge distribution was approximated to be Gd+O. The σ and π bonding orbitals were mainly formed by Gd 5d and O 2p orbitals.

    Original languageEnglish
    Pages (from-to)117-123
    Number of pages7
    JournalMolecular Physics
    Volume101
    Issue number1-2
    DOIs
    Publication statusPublished - Jan 1 2003

    Fingerprint

    Electronic states
    Theoretical Models
    Electrons
    orbitals
    Charge distribution
    Bond length
    Vibrational spectra
    electronics
    Excited states
    Ground state
    Population
    relativistic effects
    Atoms
    charge distribution
    configuration interaction
    self consistent fields
    electrons
    valence
    ground state
    excitation

    All Science Journal Classification (ASJC) codes

    • Biophysics
    • Molecular Biology
    • Condensed Matter Physics
    • Physical and Theoretical Chemistry

    Cite this

    Theoretical study of low lying electronic states of GdO. / Sakai, Y.; Nakai, T.; Mogi, Koichi; Miyoshi, E.

    In: Molecular Physics, Vol. 101, No. 1-2, 01.01.2003, p. 117-123.

    Research output: Contribution to journalArticle

    Sakai, Y. ; Nakai, T. ; Mogi, Koichi ; Miyoshi, E. / Theoretical study of low lying electronic states of GdO. In: Molecular Physics. 2003 ; Vol. 101, No. 1-2. pp. 117-123.
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