Relativistic corrections to (X) versus Z for the fluorine halogens and hydrogen halides.
Parallel and perpendicular SO contributions to the shielding of the X nucleus in FX (X = F, Cl, Br, I, and At).
Difference between the relativistic correction to and the MC estimation defined as in Ref. 31.
SO and MC contributions to the anisotropy.
Calculated molecular bond distances (in Å) and basis set used for calculation on FX molecules in the present work.
Full four-component values of σ p and σ d (in ppm) for FX compounds (X = F, Cl, Br, I, At) with the gauge origin taken at the F (X) nucleus. Expt. data (obtained considering Flygare's model) are included in footnotes when available.
Shielding anisotropy (in ppm) calculated with our fully relativistic polarization propagator method and Flygare's model for FX compounds (X = F, Cl, Br, I, At). The gauge origin is placed at the F (X) nucleus site.
Comparison of σ⊥(F) (taken from Ref. 32) and σ p (X) (obtained from the experimental spin-rotation constants) with our calculations for XF (X= F, Cl, Br, and I) compounds. All values are given in ppm.
Paramagnetic parallel contributions to SO, SF, and paramagnetic contribution to both span and shieldings for FX compounds (X = F, Cl, Br, I, At). In parenthesis the corresponding values for σ(F) are given. All units are given in ppm.
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