Quantum-chemical study of ytterbium fluorides and of complex F2YbF2CeF2
- Авторлар: Semenov S.1,2, Bedrina M.1, Titov A.1,2
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Мекемелер:
- St. Petersburg State University
- Konstantinov Petersburg Nuclear Physics Institute
- Шығарылым: Том 86, № 6 (2016)
- Беттер: 1215-1220
- Бөлім: Article
- URL: https://journals.rcsi.science/1070-3632/article/view/215199
- DOI: https://doi.org/10.1134/S1070363216060013
- ID: 215199
Дәйексөз келтіру
Аннотация
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.
Авторлар туралы
S. Semenov
St. Petersburg State University; Konstantinov Petersburg Nuclear Physics Institute
Email: m.bedrina@mail.ru
Ресей, Universitetskaya nab. 7–9, St. Petersburg, 199034; Gatchina, Leningrad oblast, 188300
M. Bedrina
St. Petersburg State University
Хат алмасуға жауапты Автор.
Email: m.bedrina@mail.ru
Ресей, Universitetskaya nab. 7–9, St. Petersburg, 199034
A. Titov
St. Petersburg State University; Konstantinov Petersburg Nuclear Physics Institute
Email: m.bedrina@mail.ru
Ресей, Universitetskaya nab. 7–9, St. Petersburg, 199034; Gatchina, Leningrad oblast, 188300