Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Calculation of NMR Shift in Paramagnetic System when the Threefold Axis is Chosen as the Quantization Axis (Ⅲ). The NMR Shift for 3d$^2$ System in a Strong Crystal Field of Octahedral Symmetry

  • Sang Woon Ahn (Department of Chemistry, Jeonbug National University) ;
  • Se Woong Oh (Department of Chemistry, Mog Po National college.) ;
  • Kee Hag Lee (Department of Chemistry, Won Kwang University)
  • Published : 1984.06.20
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Abstract

A general expression using the nonmultipole expansion method is derived for the NMR shift arising from 3d electron angular momentum and the 3d electron spin dipolar-nuclear spin angular momentum interactions for a 3$d^2$ system in a strong crystal field environment of octahedral symmetry when the threefold axis is chosen as the quantization axis. The NMR shift is separated to the contribution of constant, $1/R^5\;and\;1/R^7$ terms and compared with the multipolar terms. We find that $1/R^5$ term contributes dominantly to the NMR shift but the contribution of $1/R^7$ term may not be negligible. It is also found that the exact values of the NMR shift are in agreement with the multipolar results for distances larger than 0.35 nm.

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