Improved RCI techniques for treating 4fn atoms and ions: Application to Gd IV energies

Autor:	D R Beck, E Domeier
Rok vydání:	2009
Předmět:	Physics General Physics and Astronomy Configuration interaction Atomic physics Ion
Zdroj:	Canadian Journal of Physics. 87:75-81
ISSN:	1208-6045 0008-4204
DOI:	10.1139/p08-051
Popis:	Relativistic configuration interaction results for energy levels and Landé g-values of Gd IV 4f7 J = 7/2 and Gd IV 4f6 5d J = 5/2, 7/2, 9/2, and energies of 51 new levels are presented. The average error between adjacent energy levels in 4f7 is 4.5%. Significant improvements in computational efficiency and accuracy for the difficult-to-treat 4f7 and 4f6 5d states are introduced, including the use of ab initio determined shifts of diagonal matrix elements (ME) for 4f6 parents, neglecting off-diagonal MEs between quadruple (triple) excitations, and a more systematic treatment of radial convergence.PACS Nos.: 31.15.am, 31.15.vj
Databáze:	OpenAIRE
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