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

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

Dec 2006

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2006cejph...4..448z&link_type=abstract

Central European Journal of Physics, Volume 4, Issue 4, pp.448-460

Physics

9

Superheavy Elements, Relativistic Electronic Structure Calculations, Effective Core Potentials

Scientific paper

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.

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