All-electron relativistic spin–orbit multireference computation to elucidate the ground state of CeH.
In: Physical Chemistry Chemical Physics (PCCP), Jg. 22 (2020-12-14), Heft 46, S. 27157-27162
academicJournal
Zugriff:
The all-electron relativistic spin–orbit multiconfiguration/multireference computations with the Sapporo basis sets were carried out to elucidate the characters of the low-lying quasi-degenerate electronic states for the CeH diatomic molecule. The present computations predict the ground state of CeH to be a pure quartet state of 4f 1 5d 1 (5d σ -H 1s ) 2 6s 1 configuration (Ω = 3.5). The first excited state (Ω = 2.5) shows a doublet dominant of 4f 1 (5d σ -H 1s ) 2 6s 2 configuration at a short bond length while it changes to a quartet dominant at a long bond length. The Ce–H stretching fundamental frequency was calculated to be 1345 cm −1 in the ground state, which is in good agreement with the experimental value, 1271 cm −1 , measured by a matrix-isolation technique. [ABSTRACT FROM AUTHOR]
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Titel: |
All-electron relativistic spin–orbit multireference computation to elucidate the ground state of CeH.
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Autor/in / Beteiligte Person: | Kondo, Yusuke ; Goto, Yuri ; Kobayashi, Masato ; Akama, Tomoko ; Noro, Takeshi ; Taketsugu, Tetsuya |
Zeitschrift: | Physical Chemistry Chemical Physics (PCCP), Jg. 22 (2020-12-14), Heft 46, S. 27157-27162 |
Veröffentlichung: | 2020 |
Medientyp: | academicJournal |
ISSN: | 1463-9076 (print) |
DOI: | 10.1039/d0cp05070a |
Sonstiges: |
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