Electronic structure of the GdF molecule by frozen-core four-component relativistic configuration interaction calculations

Hiroshi Tatewaki; Yoshihiro Watanabe; Shigeyoshi Yamamoto; Eisaku Miyoshi

doi:10.1063/1.2222351

Electronic structure of the GdF molecule by frozen-core four-component relativistic configuration interaction calculations

Hiroshi Tatewaki, Yoshihiro Watanabe, Shigeyoshi Yamamoto, Eisaku Miyoshi

Multidisciplinary chemistry

Research output: Contribution to journal › Article › peer-review

8 Citations (Scopus)

Abstract

The electronic structure of GdF is calculated based on frozen-core four-component relativistic configuration interactions. The resulting excitation energies are fairly close to experiment and correctly designate the excited states. For instance, the existence of the experimentally inferred state at 0.55 eV above the ground state is confirmed, having Ω=13/2 with (4f⁷5d₊¹6s₊¹); it is 0. 58 eV above the ground state according to the present calculation.

Original language	English
Article number	044309
Journal	Journal of Chemical Physics
Volume	125
Issue number	4
DOIs	https://doi.org/10.1063/1.2222351
Publication status	Published - 2006

All Science Journal Classification (ASJC) codes

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1063/1.2222351

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title = "Electronic structure of the GdF molecule by frozen-core four-component relativistic configuration interaction calculations",

abstract = "The electronic structure of GdF is calculated based on frozen-core four-component relativistic configuration interactions. The resulting excitation energies are fairly close to experiment and correctly designate the excited states. For instance, the existence of the experimentally inferred state at 0.55 eV above the ground state is confirmed, having Ω=13/2 with (4f75d+16s+1); it is 0. 58 eV above the ground state according to the present calculation.",

author = "Hiroshi Tatewaki and Yoshihiro Watanabe and Shigeyoshi Yamamoto and Eisaku Miyoshi",

note = "Funding Information: The authors thank Dr. Y. Wasada-Tsutsui and Dr. H. Moriyama for preparing the calculation data and performing vibrational analysis. This study was partly supported by Grants-in-Aid for Scientific Research to one of the authors (H.T.) from the Ministry of Education, Culture, Sports, Science and Technology of Japan.",

year = "2006",

doi = "10.1063/1.2222351",

language = "English",

volume = "125",

journal = "Journal of Chemical Physics",

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T1 - Electronic structure of the GdF molecule by frozen-core four-component relativistic configuration interaction calculations

AU - Tatewaki, Hiroshi

AU - Watanabe, Yoshihiro

AU - Yamamoto, Shigeyoshi

AU - Miyoshi, Eisaku

N1 - Funding Information: The authors thank Dr. Y. Wasada-Tsutsui and Dr. H. Moriyama for preparing the calculation data and performing vibrational analysis. This study was partly supported by Grants-in-Aid for Scientific Research to one of the authors (H.T.) from the Ministry of Education, Culture, Sports, Science and Technology of Japan.

PY - 2006

Y1 - 2006

N2 - The electronic structure of GdF is calculated based on frozen-core four-component relativistic configuration interactions. The resulting excitation energies are fairly close to experiment and correctly designate the excited states. For instance, the existence of the experimentally inferred state at 0.55 eV above the ground state is confirmed, having Ω=13/2 with (4f75d+16s+1); it is 0. 58 eV above the ground state according to the present calculation.

AB - The electronic structure of GdF is calculated based on frozen-core four-component relativistic configuration interactions. The resulting excitation energies are fairly close to experiment and correctly designate the excited states. For instance, the existence of the experimentally inferred state at 0.55 eV above the ground state is confirmed, having Ω=13/2 with (4f75d+16s+1); it is 0. 58 eV above the ground state according to the present calculation.

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ER -

Electronic structure of the GdF molecule by frozen-core four-component relativistic configuration interaction calculations

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