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spin-spin interactions between multiple cofactors

Posted: Thu Dec 04, 2014 11:41 am
by dimitriniks
I was wondering if there was any way to simulate electron-electron spin coupling between systems that give rise to epr signals with very different linewidths. In our case we are dealing with a Mo-cofactor which seems to be coupled to an adjoining iron-sulfur cluster.

Re: spin-spin interactions between multiple cofactors

Posted: Mon Dec 08, 2014 4:06 pm
by Stefan Stoll
If the linewidths are due to hyperfine broadening or other effects that can be specified in the Sys structure, then yes.

If you are intending to model the broadenings with Sys.lwpp, Sys.lw, Sys.Hstrain, then it is unfortunately not possible. These broadenings affect all lines similarly.