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Pseudocontact shifts are traditionally described as a function of theanisotropy of the paramagnetic susceptibility tensor, according to thesemiempirical theory mainly developed by Kurland and McGarvey (R.J. Kurland andB.R. McGarvey, J. Magn. Reson. 2, 286 (1970)). The paramagnetic susceptibilitytensor is required to be symmetric. Applying point-dipole approximation to thequantum chemistry theory of hyperfine shift, pseudocontact shifts are found toscale with a non-symmetric tensor that differs by a factor g/ge from theparamagnetic susceptibility tensor derived within the semiempirical framework.We analyze the foundations of the Kurland-McGarvey pseudocontact shiftexpression and recall that it is inherently based on the Russell-Saunders (LS)coupling approximation for the spin-orbit coupling. We show that the differencebetween the semiempirical and quantum chemistry pseudocontact shift expressionsarises directly from the different treatment of the orbital contribution to thehyperfine coupling.

Pseudocontact shifts and paramagnetic susceptibility in semiempirical and quantum chemistry theories