Quantum-chemical study of ytterbium fluorides and of complex F2YbF2CeF2
- 作者: Semenov S.1,2, Bedrina M.1, Titov A.1,2
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隶属关系:
- St. Petersburg State University
- Konstantinov Petersburg Nuclear Physics Institute
- 期: 卷 86, 编号 6 (2016)
- 页面: 1215-1220
- 栏目: Article
- URL: https://journals.rcsi.science/1070-3632/article/view/215199
- DOI: https://doi.org/10.1134/S1070363216060013
- ID: 215199
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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.
作者简介
S. Semenov
St. Petersburg State University; Konstantinov Petersburg Nuclear Physics Institute
Email: m.bedrina@mail.ru
俄罗斯联邦, Universitetskaya nab. 7–9, St. Petersburg, 199034; Gatchina, Leningrad oblast, 188300
M. Bedrina
St. Petersburg State University
编辑信件的主要联系方式.
Email: m.bedrina@mail.ru
俄罗斯联邦, Universitetskaya nab. 7–9, St. Petersburg, 199034
A. Titov
St. Petersburg State University; Konstantinov Petersburg Nuclear Physics Institute
Email: m.bedrina@mail.ru
俄罗斯联邦, Universitetskaya nab. 7–9, St. Petersburg, 199034; Gatchina, Leningrad oblast, 188300