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

Stefaan Cottenier Stefaan.Cottenier at fys.kuleuven.ac.be
Wed Jan 12 15:58:25 CET 2005


> 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




More information about the Wien mailing list