ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
We present nonrelativistic and quasirelativistic energy-adjusted pseudopotentials, the latter augmented by spin–orbit operators, as well as optimized (12s11p10d8f)/ [8s7p6d4f]-Gaussian-type orbitals (GTO) valence basis sets for the actinide elements actinium through lawrencium. Atomic excitation and ionization energies obtained by the use of these pseudopotentials and basis sets in self-consistent field (SCF) calculations differ by less than 0.2 eV from corresponding finite-difference all-electron results. Large-scale multiconfiguration self-consistent field (MCSCF), multireference configuration interaction (MRCI), and multireference averaged coupled-pair functional (MRACPF) calculations for thorium and thorium monoxide yield results in satisfactory agreement with available experimental data. Preliminary results from spin–orbit configuration interaction calculations for the low-lying electronic states of thorium monoxide are also reported.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.466847
