Precision calculation of the low-lying excited states of the Rf atom
Precision calculations of the ground and low-lying excited electronic states of the Rf atom (Z = 104) were performed. The relativistic effects were taken into account with the Dirac-Coulomb-Breit Hamiltonian. The finite nucleus size was taken into account in the Fermi model (A = 267). The correlation effects were described by the combined scheme that we suggested previously, which proved to be efficient: The relativistic coupled clusters method with one- and two-particle cluster amplitudes in the Fock space was used for describing the correlations of 44 outer electrons of the Rf atoms in a fairly large atomic basis set, and for the four valence electrons occupying the 7s, 7p, and 6d states, the contributions from three- and four-particle cluster amplitudes were taken into account using the complete configuration interaction method, but in a relatively small basis set. The relativistic configuration and term for the ground state of the Rf atom were refined, and the energies of its excitation to low-lying states were calculated. The accuracy of the calculation by the generalized relativistic effective core potential method was evaluated by comparing the results with those obtained similarly using the Dirac-Coulomb-Breit Hamiltonian.
Key wordsrutherfordium electronic states quantum-chemical calculations
Unable to display preview. Download preview PDF.
- 2.Guseva, L.I., Usp. Khim., 2005, vol. 74, no. 5, pp. 484–502.Google Scholar
- 8.Mosyagin, N.S., Petrov, A.N., Titov, A.V., and Tupitsyn, I.I., Prog. Theor. Chem. Phys., vol. B15: Recent Advances in the Theory of Chemical and Physical Systems, Julien, J. P., Maruani, J., Mayou, D., et al., Eds., 2006, pp. 229–251.Google Scholar
- 12.Mosyagin, N.S. and Titov, A.V., J. Chem. Phys., 2005, vol. 122, paper 234106.Google Scholar
- 15.Kaldor, U., Eliav, E., and Landau, A., Recent Advances in Relativistic Molecular Theory, Hirao, K. and Ishikawa, Y., Eds., Singapore: World Scientific, 2004, p. 283.Google Scholar