Transition energies of mercury and ekamercury (element 112) by the relativistic coupled-cluster method
- School of Chemistry, Tel Aviv University, 69978 Tel Aviv (Israel)
- Department of Chemistry, University of Puerto Rico, P.O. Box 23346, San Juan, Puerto Rico 00931-3346 (United States)
The relativistic coupled-cluster method is used to calculate ionization potentials and excitation energies of Hg and element 112, as well as their mono- and dications. Large basis sets are used, with {ital l} up to 5, the Dirac-Fock or Dirac-Fock-Breit orbitals found, and the external 34 electrons of each atom are correlated by the coupled-cluster method with single and double excitations. Very good agreement with experiment is obtained for the Hg transition energies, with the exception of the high ({gt}12 eV) excitation energies of the dication. As in the case of element 111 [Eliav {ital et} {ital al}., Phys. Rev. Lett. {bold 73}, 3203 (1994)], relativistic stabilization of the 7{ital s} orbital leads to the ground state of 112{sup +} being 6{ital d}{sup 9}7{ital s}{sup 2}, rather than the {ital d}{sup 10}{ital s} ground states of the lighter group 12 elements. The 112{sup 2+} ion shows very strong mixing of the {ital d}{sup 8}{ital s}{sup 2}, {ital d}{sup 9}{ital s}, and {ital d}{sup 10} configurations. The lowest state of the dication is 6{ital d}{sup 8}7{ital s}{sup 2} {ital J}=4, with a very close (0.05 eV) {ital J}=2 state with strong {ital d}{sup 8}{ital s}{sup 2} and {ital d}{sup 9}{ital s} mixing. No bound states were found for the anions of the two atoms.
- OSTI ID:
- 118447
- Journal Information:
- Physical Review A, Journal Name: Physical Review A Journal Issue: 4 Vol. 52; ISSN 1050-2947; ISSN PLRAAN
- Country of Publication:
- United States
- Language:
- English
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