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- Title
Molecular structure of ErCl<sub>3</sub> and YbCl<sub>3</sub> according to the data of the simultaneous electron diffraction and mass spectrometric experiment.
- Authors
Giricheva, N. I.; Shlykov, S. A.; Girichev, G. V.; Chernova, E. V.; Lapykina, E. A.
- Abstract
The saturated vapors of ErCl3 and YbCl3 were studied in a simultaneous electron diffraction and mass spectrometric experiment at 1165 K and 1170 K, respectively. In the vapors of these compounds, we found up to 3 mol.% dimers along with the monomers. The parameters of the rg effective configuration of the monomer molecules were determined. For ErCl3 and YbCl3, the internuclear distances rg(Ln-Cl) were 2.436(5) Å and 2.416(5) Å, and the bond angles ∠g(Cl-Ln-Cl) were 117.0(10)° and 117.2(10)°, respectively. The equilibrium configurations and vibration frequencies of the monomer and dimer molecules were calculated by the HF, B3LYP, and MP2 methods using the combination of the ECPD energy-consistent quasirelativistic core potential, including 4 f electrons [Kr4 d104 f n], and the contracted [5 s4 p3 d] valence basis set for Er and Yb atoms and the MIDIX [4 s3 p1 d] basis set for Cl atoms. The parameters of the effective rg configuration of the monomer molecules corresponding to the temperature of the experiment were calculated. The difference between the calculated equilibrium re(Ln-Cl) and temperature-averaged rg(Ln-Cl) distances was found to be 0.001–0.002 Å and did not exceed the error of the rg(Ln-Cl) parameter determined in the electron diffraction experiment. The experimental parameters of the rg structure were shown to be consistent with the idea about the planar equilibrium geometrical configuration of ErCl3 and YbCl3 molecules.
- Subjects
MOLECULAR structure; ELECTRON diffraction; MASS spectrometry; YTTERBIUM spectra; FREQUENCIES of oscillating systems; ERBIUM; VAPORS
- Publication
Journal of Structural Chemistry, 2009, Vol 50, Issue 2, p235
- ISSN
0022-4766
- Publication type
Article
- DOI
10.1007/s10947-009-0034-y