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- W2055403740 abstract "We present ab inito full four-component and spin-free calculations of the NMR shielding parameter, σ, in the FX (X = F, Cl, Br, I and At) molecular systems. A different expression that overcomes the traditional non-relativistic (NR) approximation used to calculate the relationship between spin-rotation constants and the paramagnetic terms of σp are given. Large deviations from NR results are obtained for σ(X; X = I and At) and for σ(F; FAt). documentclass[12pt]{minimal}begin{document}$sigma _{parallel }^p$end{document}σ∥p(I; FI) is zero within the NR approach but −447.4 parts per million from our calculations. The electronic origin of relativistic corrections are analyzed. All passive SO contributions are obtained as a difference between full four-component calculations and spin-free ones. Considering relativistic effects on the anisotropy, we obtain a deviation of 10% for I and 25% for At. documentclass[12pt]{minimal}begin{document}$sigma _{parallel }^{SO}$end{document}σ∥SO(X) is always negative and documentclass[12pt]{minimal}begin{document}$sigma _{parallel }^{SF}$end{document}σ∥SF(X) is always positive; the passive SO becomes larger than the SF one for X = Br, I, and At. Both documentclass[12pt]{minimal}begin{document}$sigma _{parallel }^{SO}$end{document}σ∥SO(X) and documentclass[12pt]{minimal}begin{document}$sigma _{perp }^{SO}$end{document}σ⊥SO(X) have a functional dependence such as a documentclass[12pt]{minimal}begin{document}${rm Z}_X^b$end{document}ZXb being the exponent 3.5 and 3.65, respectively. The passive SO contribution to the anisotropy has a similar functional dependence with an exponent of 3.60, meaning that its perpendicular component is larger than its corresponding parallel component." @default.
- W2055403740 created "2016-06-24" @default.
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- W2055403740 date "2011-05-27" @default.
- W2055403740 modified "2023-10-10" @default.
- W2055403740 title "Relativistic effects on the nuclear magnetic resonance shielding of FX (X = F, Cl, Br, I, and At) molecular systems" @default.
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- W2055403740 doi "https://doi.org/10.1063/1.3587051" @default.
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