Towards relativistic ECP / DFT description of chemical bonding in E112 compounds: spin-orbit and correlation effects in E112X versus HgX (X=H, Au)
作者： Andréi Zaitsevskii , Elena Rykova , Nikolai Mosyagin , Anatoly Titov
DOI: 10.2478/S11534-006-0029-7
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摘要: The relativistic effective core potential (RECP) approach combined with the spin-orbit DFT electron correlation treatment was applied to study of bonding eka-mercury (E112) and mercury hydrogen gold atoms. Highly accurate small-core shape-consistent RECPs derived from Hartree-Fock-Dirac-Breit atomic calculations Fermi nuclear model were employed. accuracy checked by comparing results in scalar-relativistic (spin-orbit-free) limit those high level within same RECP model. E112H predicted be slightly more stable than its lighter homologue (HgH). E112-Au bond energy is expected ca. 25–30 % weaker that Hg-Au. role correlations magnetic (spin-dependent) interactions E112-X Hg-X (X=H, Au) discussed. present computational procedure can readily much larger systems seems a promising tool for simulating E112 adsorption on metal surfaces.
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