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2006 | 4 | 4 | 448-460
Tytuł artykułu

Towards relativistic ECP / DFT description of chemical bonding in E112 compounds: spin-orbit and correlation effects in E112X versus HgX (X=H, Au)

Treść / Zawartość
Warianty tytułu
Języki publikacji
EN
Abstrakty
EN
The relativistic effective core potential (RECP) approach combined with the spin-orbit DFT electron correlation treatment was applied to the study of the bonding of eka-mercury (E112) and mercury with hydrogen and gold atoms. Highly accurate small-core shape-consistent RECPs derived from Hartree-Fock-Dirac-Breit atomic calculations with Fermi nuclear model were employed. The accuracy of the DFT correlation treatment was checked by comparing the results in the scalar-relativistic (spin-orbit-free) limit with those of high level scalar-relativistic correlation calculations within the same RECP model. E112H was predicted to be slightly more stable than its lighter homologue (HgH). The E112-Au bond energy is expected to be ca. 25–30 % weaker than that of Hg-Au. The role of correlations and magnetic (spin-dependent) interactions in E112-X and Hg-X (X=H, Au) bonding is discussed. The present computational procedure can be readily applied to much larger systems and seems to be a promising tool for simulating E112 adsorption on metal surfaces.
Wydawca

Czasopismo
Rocznik
Tom
4
Numer
4
Strony
448-460
Opis fizyczny
Daty
wydano
2006-12-01
online
2006-12-01
Twórcy
autor
  • Photochemistry Center, Russian Academy of Sciences, Moscou, 117421, Russia
  • Petersburg Nuclear Physics Institute, Gatchina, St.-Petersburg district, 188300, Russia
  • Petersburg Nuclear Physics Institute, Gatchina, St.-Petersburg district, 188300, Russia
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Bibliografia
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Identyfikator YADDA
bwmeta1.element.-psjd-doi-10_2478_s11534-006-0029-7
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