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- W2043670223 endingPage "054105" @default.
- W2043670223 startingPage "054105" @default.
- W2043670223 abstract "A cost-effective treatment of scalar-relativistic effects on nuclear magnetic shieldings based on the spin-free exact-two-component theory in its one-electron variant (SFX2C-1e) is presented. The SFX2C-1e scheme gains its computational efficiency, in comparison to the four-component approach, from a focus on spin-free contributions and from the elimination of the small component. For the calculation of nuclear magnetic shieldings, the separation of spin-free and spin-dependent terms in the parent four-component theory is carried out here for the matrix representation of the Dirac equation in terms of a restricted-magnetically balanced gauge-including atomic orbital basis. The resulting spin-free four-component matrix elements required to calculate nuclear magnetic shieldings are then used to construct the corresponding SFX2C-1e Hamiltonian and its perturbed counterpart in the context of SFX2C-1e analytic derivative theory. To demonstrate the applicability of the approach, we report coupled-cluster calculations for prototypical problems such as the 17O shieldings of transition-metal oxo complexes ( MO 42−, M = Cr, Mo, and W) and the 129Xe shieldings of xenon fluorides (XeF2, XeF4, and XeF6)." @default.
- W2043670223 created "2016-06-24" @default.
- W2043670223 creator A5001279277 @default.
- W2043670223 creator A5027671553 @default.
- W2043670223 creator A5033808182 @default.
- W2043670223 date "2013-08-07" @default.
- W2043670223 modified "2023-10-17" @default.
- W2043670223 title "Treatment of scalar-relativistic effects on nuclear magnetic shieldings using a spin-free exact-two-component approach" @default.
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