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

[Peter Blaha]

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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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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