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 language | English |
|---|---|
| Article number | 124310 |
| Journal | Journal of Chemical Physics |
| Volume | 132 |
| Issue number | 12 |
| DOIs | |
| Publication status | Published - Apr 9 2010 |
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All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry
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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 journal › Article
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TY - JOUR
T1 - Electronic structure of LaO based on frozen-core four-component relativistic multiconfigurational quasidegenerate perturbation theory
AU - Moriyama, Hiroko
AU - Watanabe, Yoshihiro
AU - Nakano, Haruyuki
AU - Yamamoto, Shigeyoshi
AU - Tatewaki, Hiroshi
PY - 2010/4/9
Y1 - 2010/4/9
N2 - 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.
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.
UR - http://www.scopus.com/inward/record.url?scp=77950452453&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=77950452453&partnerID=8YFLogxK
U2 - 10.1063/1.3359854
DO - 10.1063/1.3359854
M3 - Article
C2 - 20370126
AN - SCOPUS:77950452453
VL - 132
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 12
M1 - 124310
ER -