[Wien] Quadrupole Splitting and EFG

[Joshua Davis]

Thank you for your help and clarification.  That was very helpful.

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Joshua D. Davis
davis.d.josh at gmail.com
Cell: (734)945-6031

Graduate Assistant
Department of Chemistry
Michigan State University

578 S. Shaw Lane****, room 432**
East Lansing, MI 48824
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On Mon, Aug 12, 2013 at 10:42 PM, Stefaan Cottenier <
Stefaan.Cottenier at ugent.be> wrote:

>
>  I am trying to calculate the quadrupole splitting for a compound we have
>> I am just curious on what EFG I need..
>>
>> Would is just be the :EFGxxx value,
>>
>
> This is the principal (or zz) component of the EFG-tensor, expressed in
> cartesian form (3x3 matrix) in its principal axis system, with the xx, yy
> and zz elements ordered such that zz is the one with the largest absolute
> value. This is the one you need. (However, mind that this does fix only one
> of the 5 degrees of freedom -- the EFG is fully specified only if also :ETA
> and the directions of the axes of the principal axis system with respect to
> the global (crystal) axis system are given.)
>
>  the V_20 value,
>>
>
> This is the principal component of the spherical form of the EFG, in the
> principal axis system. It is related to :EFGxxx by a factor 2/sqrt(3) --
> so, nothing new.
>
>  the V_zz value,
>>
>
> This has the same meaning as :EFGxxx, but only calculated up to the muffin
> tin radius instead of over the entire volume of the unit cell. In most
> cases, this cover >90% of the total EFG.
>
> You can find some EFG-related explanations and examples here:
> http://www.wien2k.at/reg_user/**faq/efg2.pdf<http://www.wien2k.at/reg_user/faq/efg2.pdf>
>
> Stefaan
>
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