NDLI: Molecular structure of ErCl$_{3}$ and YbCl$_{3}$ according to the data of the simultaneous electron diffraction and mass spectrometric experiment

Content Provider	Springer Nature Link
Author	Giricheva, N. I. Shlykov, S. A. Girichev, G. V. Cherva, E. V. Lapykina, E. A.
Copyright Year	2009
Abstract	The saturated vapors of ErCl$_{3}$ and YbCl$_{3}$ 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 r $_{g}$ effective configuration of the monomer molecules were determined. For ErCl$_{3}$ and YbCl$_{3}$, the internuclear distances r $_{g}$(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 ECP$_{D}$ energy-consistent quasirelativistic core potential, including 4f electrons [Kr4d $^{10}$4f $^{ n }$], and the contracted [5s4p3d] valence basis set for Er and Yb atoms and the MIDIX [4s3p1d] basis set for Cl atoms. The parameters of the effective r $_{g}$ configuration of the monomer molecules corresponding to the temperature of the experiment were calculated. The difference between the calculated equilibrium r $_{e}$(Ln-Cl) and temperature-averaged r $_{g}$(Ln-Cl) distances was found to be 0.001–0.002 Å and did not exceed the error of the r $_{g}$(Ln-Cl) parameter determined in the electron diffraction experiment. The experimental parameters of the r $_{g}$ structure were shown to be consistent with the idea about the planar equilibrium geometrical configuration of ErCl$_{3}$ and YbCl$_{3}$ molecules.
Starting Page	235
Ending Page	245
Page Count	11
File Format	PDF
ISSN	00224766
Journal	Journal of Structural Chemistry
Volume Number	50
Issue Number	2
e-ISSN	15738779
Language	English
Publisher	Springer US
Publisher Date	2009-05-15
Publisher Place	Boston
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	gas-phase electron diffractometry mass spectrometry erbium trichloride ytterbium trichloride vapor composition molecular structure vibration frequencies quantum-chemical calculations anharmonicity of vibrations Solid State Physics and Spectroscopy Atomic and Molecular Structure and Spectra Atoms, Molecules, Clusters and Plasmas Physical Chemistry Inorganic Chemistry
Content Type	Text
Resource Type	Article
Subject	Materials Chemistry Physical and Theoretical Chemistry Inorganic Chemistry

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