Electronic structure of LaO based on frozen-core four-component relativistic multiconfigurational quasidegenerate perturbation theory

Hiroko Moriyama, Yoshihiro Watanabe, Haruyuki Nakano, Shigeyoshi Yamamoto, Hiroshi Tatewaki

研究成果: Contribution to journalArticle査読

9 被引用数 (Scopus)

抄録

The electronic structure of the LaO molecule is studied using frozen-core four-component multiconfigurational quasidegenerate perturbation theory. The ground state and nine experimentally observed excited states are examined. The ground state is 2σ21/2+ and its gross atomic orbital population is La (5 p5.76 6s0.83 6 p0.14 p *0.21 d *1.17 f *0.26) O (2 p4.63), where p*, d*, and f* are the polarization functions of La that form molecular spinors with O 2ps. We found that it is not necessary to consider the excitation from the O 2p electrons when analyzing the experimental spectra. This validates the foundation of the ligand field theory on diatomic molecules, including the La atom where only one electron is considered. The spectroscopic constants Re, ωe, and T0 calculated for the ground state and low-lying excited states A′ (Δ23/2), A′ (Δ2 5/2) A (Π2 1/2), and A (Π2 3/2) are in good agreement with the experimental values.

本文言語英語
論文番号124310
ジャーナルJournal of Chemical Physics
132
12
DOI
出版ステータス出版済み - 2010

All Science Journal Classification (ASJC) codes

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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