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In that case, the "quick n dirty" approach won't do as the tensor will no longer be diagonal. For similar ions the tensor will be symmetric (Jij = Jji) and you'll have 6 independent elements, but for non-similar spins, this won't hold and you will need all its 9 elements to do a proper cal...

This is clearer... As per your model, in the case of two similar spins with collinear g tensors, a = 1, b = 1 and -a-b = -2 (spins are parallel), or a = -1, b = -1 and -a-b = 2 (spins antiparallel, e.g. when there an inversion center between them). By definition the sys.eeD tensor is traceless as yo...

Now I need to take a step back and understand the physics of your problem... -Spin-spin interactions are described by 3x3 tensors. What exactly is the 2x2 traceless [a b -a -b] matrix? -I believe (Stefan please correct me if I misunderstood) that the sys.eeD matrix is by definition traceless (http:/...

To get a quick and dirty estimate of the dipolar exchange interaction energy, you can use the expression Sys.ee = Jdip*[1 1 -2] . There, you can vary Jdip manually to get something close to your spectrum and then convert to cm-1 or MHz through the relations Jdip = 0.433/r^3 or 12993/r^3, respectivel...

What are your assumptions? If you know/think that the interactions are dipolar in nature, then you have relations relating coupling energies with distance, since the interactions are assumed to be through space. However, if you are considering a superexchange mechanism, then you cannot directly extr...

Yes, that did it: function [x,y] = decompose(Sys,Exp,Opt) figure(234) if Sys.g(1,2)>=2.32 [x,y] = pepper(Sys,Exp,Opt); monomer=y' ; save('monomer','monomer','-ascii'); subplot(2,1,1) plot(x,y) drawnow elseif Sys.g(1,2)<2.32 [x,y] = pepper(Sys,Exp,Opt); trimer=y' ; save('trimer','trimer','-ascii'); s...

Correction: The previous code worked excellently, giving a panel with the two components changing in real time during the fit, but only when the fit was invoked through the GUI with esfit('decompose',spc,{Sys1,Sys2},{Vary1,Vary2},Exp,[],FitOpt); . It did not work well when it was invoked so that the...

I modified the code to: function [x,y] = decompose(Sys,Exp,Opt) if Sys.g(1,2)>=2.32 [x,y] = pepper(Sys,Exp,Opt); monomer=y' ; save('monomer','monomer','-ascii'); subplot(2,1,1); plot(x,y) elseif Sys.g(1,2)<2.32 [x,y] = pepper(Sys,Exp,Opt); subplot(2,1,2); plot(x,y) trimer=y' ; save('trimer','trimer'...

Thanks katarkon, If I understand correctly, sum(cumsum(y)) etc, are essentially double integrations to retrieve the intensity of each signal. Then y1=y1*I/I1 and y2=y2*I/I2 should make the total intensities of the two subspectra equal to one another before taking the determined weights into account?...

You could find this useful: viewtopic.php?f=3&t=272&p=796#p796