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curry site specific

Posted: Fri Jan 08, 2016 3:10 am
by hjelmers
I wonder if there is a possibility to implement a calculation of site specific magnetic moments using curry in addition to the total magnetic moment.

Re: curry site specific

Posted: Fri Jan 08, 2016 5:09 pm
by Stefan Stoll
We can consider this. Do you have a particular system in mind? Can you point us to a reference?

Re: curry site specific

Posted: Mon Jan 11, 2016 3:55 am
by hjelmers
I consider a single molecule magnet with a limited number of spin centers coupled by isotropic exchange coupling.
Using X-ray magnetic circular dichroism, the element-specifity of this method can be exploited to experimentally
determined site-specific moments, which I intend to compare with calculations based on the Heisenberg model.
One example is given here:
Inorg. Chem., 2010, 49 (5), pp 2093–2102 DOI: 10.1021/ic9012119.

Re: curry site specific

Posted: Thu Jan 14, 2016 11:10 am
by Stefan Stoll
Thanks. We will put this on our to-do list.