Quantum-chemical study of ytterbium fluorides and of complex F2YbF2CeF2
- Autores: Semenov S.1,2, Bedrina M.1, Titov A.1,2
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Afiliações:
- St. Petersburg State University
- Konstantinov Petersburg Nuclear Physics Institute
- Edição: Volume 86, Nº 6 (2016)
- Páginas: 1215-1220
- Seção: Article
- URL: https://journals.rcsi.science/1070-3632/article/view/215199
- DOI: https://doi.org/10.1134/S1070363216060013
- ID: 215199
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Resumo
The structural parameters of the (2Σ+//C∞v)-YbF, (1A1//C2v)-YbF2, (2A2′//D3h)-YbF3, (1Ag//D2h)-YbF2Yb, (1Ag//C2h)-FYbF2YbF, (1A1//C2v)-FYbF2YbF, (1A1//C2v)-YbF2YbF2, (3B3u//D2h)-F2YbF2YbF2, (2A′//Cs)-FYbF2YbF2, and (3B2//С2v)-F2YbF2CeF2 molecules have been determined. Disproportionation of ytterbium monofluoride (2YbF → YbF2 + Yb + 0.46 eV) is less exothermic than dimerization (2YbF → YbF2Yb + 2.10 eV). The bond energy of the ytterbium difluoride molecules in the trans dimer (2.93 eV) exceeds those in the cis dimer (2.86 eV) and the coaxial dimer (1.66 eV). Ytterbium trifluoride dimerizes exothermically (2.95 eV) without spin pairing. The dipole and quadrupole moments of the molecules as well as the charges and spin populations of the atoms and the valence electron configurations of the lanthanides have been calculated.
Sobre autores
S. Semenov
St. Petersburg State University; Konstantinov Petersburg Nuclear Physics Institute
Email: m.bedrina@mail.ru
Rússia, Universitetskaya nab. 7–9, St. Petersburg, 199034; Gatchina, Leningrad oblast, 188300
M. Bedrina
St. Petersburg State University
Autor responsável pela correspondência
Email: m.bedrina@mail.ru
Rússia, Universitetskaya nab. 7–9, St. Petersburg, 199034
A. Titov
St. Petersburg State University; Konstantinov Petersburg Nuclear Physics Institute
Email: m.bedrina@mail.ru
Rússia, Universitetskaya nab. 7–9, St. Petersburg, 199034; Gatchina, Leningrad oblast, 188300