State-interacting spin-orbit configuration interaction method for j-resolved anisotropic static dipole polarizabilities: Application to Al, Ga, In, and Tl atoms

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Abstract

The state-interacting spin-orbit (SO) configuration interaction (CI) method, which uses the nonrelativistic CI wave functions as the basis of the total SO Hamiltonian matrix, is combined with the finitefield approach and applied to J-resolved anisotropic static dipole polarizabilities of the third-group atoms from Al to Tl. Comparison with available data reveals excellent performance of the method for atoms up to the fifth period (In), especially if the scalar relativitic and the high-level correlation corrections are included. The method performs worse for 6s 26p Tl atom, most likely due to growing effect of the second-order SO coupling. Refined values of all the scalar and the tensor ground-state non-relativistic and J-resolved polarizabilities and, whenever possible, excited-state polarizabilities, are recommended based on the calculations performed and thorough analysis of the literature data.

Original languageEnglish
Pages (from-to)2325-2333
Number of pages9
JournalRussian Journal of Physical Chemistry A
Volume84
Issue number13
DOIs
Publication statusPublished - Jan 2010
Externally publishedYes

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