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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 5, Number 2
BKCSDE 5(2)
February 20, 1984 

 
Title
The NMR Chemical Shift for 4dnSystems(Ⅲ). Calculation of the NMR Shift for a 4d1 System in a Strong Crystal Field Enviroment of Tetragonal Symmetry
Author
Sangwoon Ahn, Euisuh Park, Se Woung Oh
Keywords
Abstract
The NMR shift arising from the electron angular momentum and electron spin dipolar-nuclear spin angular momentum interactions has been investigated for a 4d1 system in a strong crystal field environment of tetragonal symmetry. A general formula for NMR shift is used to compute the NMR shifts along the (100), (010), (001), (110) and (111) axes. We find that from the computed results, the NMR shift along the (100) and (010) axes is consistent with each other in a strong crystal field environment of tetragonal symmetry, but the NMR shift along the (001) axis is about triply greater in magnitude than those along the (100) and (010) axes and is opposite in sign to those along (100) and (010) axes. In this work, we express the expansion coefficients a1(i) and b1(i) of Ai and Bi in tems of gm(i) and hm(i) and two matrices clm and dlm of radial dependence. The NMR shift is also separated into the contributions of multipolar terms. We find that 1/R3 term contributes dominantly to the NMR shift along the (100), (010), (001) and (110) axes while along the (111) axis 1/R5 term dominantly contributes. However, the contribtions of the other terms may not be negligible.
Page
55 - 60
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