[Wien] Re: [Wien] ÑÏ: [Wien] electric field gradient EFG

[Stefaan Cottenier]

> One other question concerning the force and the relaxation;
> What is the method (theory) that correlate the EFG to the atomic
relaxation?

I'm not sure whether I understand what you mean. The EFG is determined by
the anisotropy of the charge distribution near the nucleus. This charge
distribution is affected by how the bonds with neighbouring atoms are made,
and therefore with the position of these neighbouring atoms. If you move
(relax) the neighbouring atoms, the EFG will change.

Does this answer your question ?

Stefaan