NMR Chemical Shift for 4dn System (￥±). Calculation of the Pseudo Contact Shift for a 4d1 System in a Strong Crystal Field Environment of Octahedral Symmetry

摘要

NMR shift arising from the electron orbital angular momentum and the electron spin dipolar-nuclear spin angular momentum interactions has been investigated for a 4d1 system in a strong crystal field of octahedral symmetry. To examine the NMR shif for a 4d1 system in a strong crystal field of octahedral symmetry, we derive a general expression for ツB/B using a nonmultipole expansion technique. From this expression all the multipolar terms are determined. For the 4d1 system in a strong crystal field of octahedral symmetry the exact solution for NMR shift, ツB, is compared with the multipolar results. ツB/B for the 4d1 system is also compared with that for the 3d1 system. It is found that the 1/R7 term contributes dominantly to the NMR shift. However, there is good agreement between the nonmultipole and multipolar results for R-values larger than 0.2 nm for the 4d1 system but for R-values larger than 0.4 nm for the 3d1 system.