EasySpin forum

Yes, when fitting, ES scales the results to provide the optimal fit. To replicate the scaling try something like: % first ensure that the data is in column form intensity = intensity(:); y3 = y3(:); % calculate the scaling factor A = (y3' * y3) \ (y3 ' * intensity(zoomStart:zoomEnd)); % scale the si...

These artifacts are likely coming from incomplete powder averaging. The solution to which is to increase the number of orientations averaged using options.nKnots . However, Increasing this will significantly slow down the simulation. try clear %Spin Hamiltonian Parameters Sys.S = 2; Sys.D=[-96993.98...

ES does not have much built-in functionality for spin-polarized radical pairs. Maybe worthwhile considering. Once I sorted out this business with fitting the triplet and quartet I was going to begin playing around with ES and see about trying to fit some radical pair spectra I've collected. Have yo...

I never thought to use sham to be honest this little discussion has been quite informative since prior to it I never really explored some of those Hamiltonian analysis tools you've got written into ES. Anyway I think you just touched on the problem I'm having, ES is calculating the polarization patt...

So your first problem is that Sys.Orientation doesn't actually do anything. A simple check is to feed your system and experimental into pepper and try to manually vary Sys.orientation, you'll see it has no effect on the simulation. Now if I understand you right you're looking to identify a specific ...

Alright I'm going to come back to this thread as I've run into another peculiarity with regard to specifying populations and it ties into the above discussion. This time around I'm sure there is something off with how ES is handling things and likely has to do with your comment above in point 2, Her...

If the coupling between the triplet and the nitroxide is small, then it should still be possible to use Exp.Temperature . You'll need to give populations for all 6 electron manifolds. Something along this should work: clear Sys.S = [1 1/2]; Sys.Nucs = '14N'; Sys.A = [0 0 0, 20 20 80]; Sys.D = [1000...

So this is likely working as intended then... Well ultimately I was trying to simulate a nitroxide that is coupled to a photoexcited spin polarized triplet. I was trying to get a handle on how to specify the populations for a simulation and in my playing around I stumbled on this and it didn't quite...

I think I may have stumbled upon a bug, either that or I'm misreading the documentation and thinking about the system incorrectly. Basically when specifying non-equilibrium populations if hyperfine included pepper produces the incorrect polarization pattern. It appears that pepper is not providing a...

Geraldine wrote:No, I really meant [1 1 2]*270 ...
What about the value of the coupling ? Is it 540 MHz ?
Thanks,

So you have a 360 MHz isotropic(Heisenberg exchange) coupling and a 90 MHz dipole coupling.