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

  • Structure of Matter and Quantum Chemistry
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Abstract

The state-interacting spin-orbit (SO) configuration interaction (CI) method, which uses the non-relativistic CI wave functions as the basis of the total SO Hamiltonian matrix, is combined with the finite-field 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.

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  1. Department of Chemistry, Moscow State University, Moscow, 119991, Russia

    A. A. Buchachenko

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Buchachenko, A.A. State-interacting spin-orbit configuration interaction method for J-resolved anisotropic static dipole polarizabilities: Application to Al, Ga, In, and Tl atoms. Russ. J. Phys. Chem. 84, 2325–2333 (2010). https://doi.org/10.1134/S0036024410130200

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  • DOI: https://doi.org/10.1134/S0036024410130200

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