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

Research output: Contribution to journalArticle

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Abstract

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.

Original languageEnglish
Article number124310
JournalJournal of Chemical Physics
Volume132
Issue number12
DOIs
Publication statusPublished - Apr 9 2010

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Ground state
Electronic structure
perturbation theory
electronic structure
Excited states
ground state
excitation
Molecules
Electrons
diatomic molecules
electrons
Polarization
Ligands
orbitals
Atoms
ligands
polarization
atoms
molecules

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Electronic structure of LaO based on frozen-core four-component relativistic multiconfigurational quasidegenerate perturbation theory. / Moriyama, Hiroko; Watanabe, Yoshihiro; Nakano, Haruyuki; Yamamoto, Shigeyoshi; Tatewaki, Hiroshi.

In: Journal of Chemical Physics, Vol. 132, No. 12, 124310, 09.04.2010.

Research output: Contribution to journalArticle

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AU - Tatewaki, Hiroshi

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AB - 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.

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