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Abstract
The calculation of f-f spectra of lanthanide and actinide ionsby the multiconfiguration Dirac-Fock configuration interaction (MCDF-CI) method is discussed. The U4+,Pr3+, Np3+, Pm3+, Am3+ and Eu3+ ionsare considered in detail. The effects of the different classesof excitation included and the flexibility of the basis ofone-particle functions used on the calculated spectra arediscussed. Breit and size-extensivity corrections are alsoconsidered. Reasonably accurate (errors <500 cm-1)spectra of U4+ and Pr3+ are achieved fairly readilyand the best spectra of these ions are comparable with the mostaccurate published calculations. The best spectra of the otherions are less accurate but are in significantly better agreementwith experiment than any previous ab initio calculation.
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Schedule a callMore From: Journal of Physics B: Atomic, Molecular and Optical Physics
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