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- W1968203497 endingPage "094102" @default.
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- W1968203497 abstract "The electric g-tensor is a central quantity for the interpretation of electron paramagnetic resonance spectra. In this paper, a detailed derivation of the 1-electron contributions to the g-tensor is presented in the framework of linear response theory and the second-order Douglas–Kroll–Hess (DKH) transformation. Importantly, the DKH transformation in the presence of a magnetic field is not unique. Whether or not the magnetic field is included in the required Foldy-Wouthuysen transformation, different transformation matrices and, consequently, Hamiltonians result. In this paper, a detailed comparison of both approaches is presented, paying particular attention to the mathematical properties of the resulting Hamiltonians. In contrast to previous studies that address the g-tensor in the framework of DKH theory, the resulting terms are compared to those of the conventional Pauli theory and are given a physical interpretation. Based on these mathematical and physical arguments, we establish that the proper DKH transformation for systems with constant magnetic fields is based on a gauge-invariant Foldy-Wouthuysen transformation, i.e., a Foldy-Wouthuysen transformation including the magnetic field. Calculations using density functional theory (DFT) are carried out on a set of heavy, diatomic molecules, and a set of transition-metal complexes. Based on these calculations, the performance of the relativistic calculation with and without inclusion of picture-change effects is compared. Additionally, the g-tensor is calculated for the Lanthanide dihydrides. Together with the results from the other two molecular test sets, these calculations serve to quantify the magnitude of picture-change effects and elucidate trends across the periodic table." @default.
- W1968203497 created "2016-06-24" @default.
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- W1968203497 date "2012-09-07" @default.
- W1968203497 modified "2023-10-13" @default.
- W1968203497 title "One-electron contributions to the g-tensor for second-order Douglas–Kroll–Hess theory" @default.
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- W1968203497 doi "https://doi.org/10.1063/1.4747454" @default.
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