Spin-Orbit Coupling Constants in Atoms and Ions of Transition Elements: Comparison of Effective Core Potentials, Model Core Potentials, and All-Electron Methods

The Journal of Physical Chemistry. a
Shiro KosekiMark S Gordon

Abstract

The spin-orbit coupling constants (SOCC) in atoms and ions of the first- through third-row transition elements were calculated for the low-lying atomic states whose main electron configuration is [ nd] q ( q = 1-4 and 6-9, n = the principal quantum number), using four different approaches: (1) a nonrelativistic Hamiltonian used to construct multiconfiguration self-consistent field (MCSCF) wave functions utilizing effective core potentials and their associated basis sets within the framework of second-order configuration interaction (SOCI) to calculate spin-orbit couplings (SOC) using one-electron Breit-Pauli Hamiltonian (BPH), (2) a nonrelativistic Hamiltonian used to construct MCSCF wave functions utilizing model core potentials and their associated basis sets within the framework of SOCI to calculate SOC using the full BPH, (3) nonrelativistic and spin-independent relativistic Hamiltonians used to construct MCSCF wave functions utilizing all-electron (AE) basis sets within the framework of SOCI to calculate SOC using the full BPH, and (4) a relativistic Hamiltonian given by the exact two-component (X2C) transformation for construction of Kramers-restricted relativistic configuration interaction wave functions. In this investi...Continue Reading

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Citations

Jul 13, 2021·Journal of the American Chemical Society·Martin L KirkArt van der Est
Mar 11, 2020·The Journal of Physical Chemistry. a·Joani Mato, Emilie B Guidez
Oct 9, 2021·Dalton Transactions : an International Journal of Inorganic Chemistry·Alvin J Walisinghe, Nicholas F Chilton
Dec 17, 2021·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Ashutosh S WadgeAndrzej Wiśniewski
Jan 21, 2022·The Journal of Physical Chemistry Letters·Martin L KirkArt van der Est

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