This is a question to NMR-experimentalists. They usually know how they
obtain the CS and quadrupol splitting from their experimental data.
I don't think the quadrupole moment influences the value of the CS.
On 11/22/2017 11:24 AM, sandeep Kumar wrote:
Dear Professor Peter Blaha and Dr. Robert Laskowski,
It is known thatquadrupolar 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 constantof
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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P.Blaha
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