To clarify this:
Yes, there is a line shift by nuclear quadrupole interaction, and,
depending on the size of the EFG, it can be significant for the
determinatation of chemical shift or even Knight shift. It appears in
perturbation theory beyond first order, which describes the familiar
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
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
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