High-accuracy coupled cluster calculations of atomic properties

Journal Article · Thu Jan 22 00:00:00 EST 2015 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.4906654· OSTI ID:22390888

Borschevsky, A. ^[1]; Yakobi, H.; Eliav, E.; Kaldor, U. ^[2]

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1. School of Chemistry, Tel Aviv University, 69978 Tel Aviv, Israel and Centre for Theoretical Chemistry and Physics, The New Zealand Institute for Advanced Study, Massey University Auckland, Private Bag 102904, 0745 Auckland (New Zealand)
2. School of Chemistry, Tel Aviv University, 69978 Tel Aviv (Israel)

The four-component Fock-space coupled cluster and intermediate Hamiltonian methods are implemented to evaluate atomic properties. The latter include the spectra of nobelium and lawrencium (elements 102 and 103) in the range 20000-30000 cm{sup −1}, the polarizabilities of elements 112-114 and 118, required for estimating their adsorption enthalpies on surfaces used to separate them in accelerators, and the nuclear quadrupole moments of some heavy atoms. The calculations on superheavy elements are supported by the very good agreement with experiment obtained for the lighter homologues.

• OSTI ID: 22390888
• Journal Information: AIP Conference Proceedings, Vol. 1642, Issue 1; Conference: ICCMSE-2010: International Conference of Computational Methods in Sciences and Engineering 2010, Kos (Greece), 3-8 Oct 2010; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
ADSORPTION
ATOMS
ENTHALPY
HAMILTONIANS
INDIUM 103
LAWRENCIUM
NOBELIUM
POLARIZABILITY
QUADRUPOLE MOMENTS
SURFACES
TRANSACTINIDE ELEMENTS