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

[pieper]

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 
quadrupole splitting. For this you might want to look at

M. H. Cohen and F. Reif,
Quadrupole Effects in Nuclear Magnetic Resonance Studies of Solids,
Solid State Physics, Vol 5
Academic Press, 1957
editors F. Seitz and D. Turnbull

Of course, nowadays you can also do a numerical diagonalization of the 
Hamiltonian for magnetic field and quadrupole interaction.

Best regards,


---
Dr. Martin Pieper
Karl-Franzens University
Institute of Physics
Universitätsplatz 5
A-8010 Graz
Austria
Tel.: +43-(0)316-380-8564


Am 22.11.2017 13:33, schrieb 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
>> 
>> 
>> 
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:  
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>