The theory of the pseudocontact contribution to NMR shifts of d¹ and d² transition metal ion systems in sites of octahedral symmetry

This paper is an extension of our work in the evaluation of NMR shifts in paramagnetic transition metal ions using a non-multipole expansion technique. For the first time we present the NMR shifts for a d1 system without assuming a strong crystal field. This work requires the evaluation of a number of further matrix elements which complete the set required for any dn system. A compact general expression has been developed to obtain analytical expressions for all the required matrix elements. Finally, the NMR shifts in a d2 system in a strong crystal field of octahedral symmetry are determined and the effect of configurational mixing is examined in detail.