[Wien] Question Regarding NMR Calculations and Nuclear quadrupole coupling Constant

[sandeep Kumar]

Dear Professor Peter Blaha and Dr. Robert Laskowski,

It is known that quadrupolar nuclei such as 17O the resonance frequency is
a combination of the chemical shift and the isotropic quadrupole coupling
(goes like Cq^2/w0, Cq is the coupling and w0 is the Larmor frequency) and
for a perfectly symmetric environment it should be zero.



I have calculated NMR chemical shift and quadrupole coupling constant of an
insulator systems.  My question is how we can calculate the contributions
of Cq in chemical shifts and how much the quadrupole moment influences the
chemical shift?



Please correct me if I am wrong.



Thanks



Sandeep Kumar

-- 
Dr. Sandeep Kumar, Post-doc
Department of Chemistry,
The Lise Meitner-Minerva Center for Computational Quantum Chemistry &
The Institute for Nanotechnology and Advanced Materials,
Bar-Ilan University, Ramat-Gan 52900, Israel
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