Affiliation:
1. NRC “Kurchatov Institute” - PNPI, Saint Petersburg; Saint-Petersburg State University
2. NRC “Kurchatov Institute” - PNPI, Saint Petersburg
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 speci cally for compounds of d- and f-elements. In the study, ve 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.
Funder
Russian Science Foundation
Reference35 articles.
1. 1. Немухин А.В. Молекулы в матрицах и кластерах // Соросовский образовательный журнал. 2000. Т. 6. № 6. С. 27.
2. 2. Klotzbücher W.E. et al. // Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 200. Vol. 5. P. 1093 (DOI: 10.1016/S1386-1425(00)00426-1).
3. 3. Grigorenko B. L. et al. // J. Chem. Phys. 22 March 1999; Vol. 110 (12): P. 5836 (DOI: 10.1063/1.478482).
4. 4. Grigorenko B.L. et al. // Chemical Physics Letters. 1998. Vol. 296. P. 84 (DOI: 10.1016/S0009-2614(98)01007-0).
5. 5. Khanmiri M.H. et al. // Applied Geochemistry. 2024. Vol. 161. P. 105881 (DOI: 10.1016/j.apgeochem.2023.105881).