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P. A. Khadeeva, V. M. Shakhova, Y. V. Lomachuk, N. S. Mosyagin, L. V. Skripnikov, A. V. Titov
Quantum chemical
study of the electronic structure of ytterbium halides
Abstract
Abstract. The study of ytterbium halide
crystals using the compound-tunable embedding potential (CTEP) method is
carried out in the framework of the density functional theory. For subsequent
calculations using the coupled-cluster methods, the optimization of atomic
bases is carried out, and for this purpose stochiometric molecular systems were
studied. The chemical shift of the lines of the X-ray emission spectrum, Kα1 and Kα2, in YbHal3 relative to
YbHal2 was chosen as a criterion for verifying the computational
accuracy of the properties localized on the nucleus of a heavy atom, Yb, since
this method is a unique tool for analyzing partial electron densities near a
heavy nucleus specifically for compounds of d- and f-elements. In the study,
five main versions for the halogen basis set sizes were considered. The
stability of the results was obtained using the CCSD and CCSD(T) coupled
cluster methods for molecular systems YbF2, YbF3, YbCl2,
YbCl3.
Key words: precise molecular calculations, coupled cluster method,
DFT, electronic structure of crystals, core pseudopotential, embedding
potential, chemical shifts of X-ray emission spectrum lines, lanthanides,
ytterbium halides
Copyright (C) Chemistry Dept., Moscow State University, 2002
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