EasySpin forum

If you keep the interactions isotropic, pepper works well for simulating radicals in the fast motion regime. If you have some dynamics that push you slightly toward the slow motion regime, where you need Tcorr or the functionality of chili, unfortunately EasySpin can't deal with two spins at the mom...

A very simple way is to fit a higher order polynomial to the baseline where there is no spectra. I typically use something like: indx = field<230 | field>350; [p,S,mu] = polyfit(field(indx),spec(indx),3); bl = polyval(p,field,S,mu); plot(field,spec,field,bl) I will then play around with the limits, ...

It looks like you forgot to pass Exp into esfit.

Also, if you are just including isotropic exchange coupling, Sys.ee should only be a single value.

There are two slightly different forms, which depend on whether the two spin are like or unlike. And what I mean by like or unlike really comes down to there being appreciable exchange coupling or spin correlation, you can find some discussion of this in Slichter (3rd ed. pg 79-80), and it deals wit...

The only way to include J/ee between two spin is to set them up in the same spin system. So using the syntax Sys.S = [1, 1/2] . It is entirely expected that the simulation will slow down, since you are going from a Hilbert space of 2 and 3 to one with a size of 6(and a lot more if you are including ...

While it is not explicitly included, the tools within ES do exist. clear sys.S = 1/2; sys.g = 2; sys.lwpp = [0 1]; Exp.Range = [330 350]; Exp.nPoints = 1024; Exp.mwFreq = 9.517; [x,y] = pepper(sys,Exp); % calculate the dispersion ydisp = hilberttrans(y); %apply the phase shift which results in a wea...

I'm not sure if this is what you're asking for, but it is what I usually default to when thinking about the transitions. clear Sys.S = 1; Sys.g = 2.00; Sys.lwpp = 1; D = 1000; E = 200; Sys.D = [D E]; % population of the zf levels low to high energy Sys.Pop = [1 0 0]; Exp.Harmonic = 0; Exp.mwFreq = 4...

OK I went back and looked at things, yes my initial thought was wrong. It actually turns out that this is an interpolation problem, namely your range is just way too large for the number of points. It is easy enough to see in the minimal script that I included, take the max range from 10 3 -> 10 5 a...

Here is a pared down script. clear Exp.mwFreq=9.46; %Exp.Temperature=4.2; Exp.CrystalSymmetry='C1'; Exp.Range = [0 1000]; Sys.S=1/2; Sys.g=[8.2819 8.3053 3.3640]; Sys.gFrame=[ 45.03 54.55 -4.47]/180*pi; phi = (0:5:180)*pi/180; Tilt = [ -89.64 45.07 -90.65]/180*pi -pi; for i=1:length(phi) Exp.Crystal...

If both of these sets of results are from fitting, I'm not surprised if they produce different numbers. Unless both routines are using the same minimization algorithms, initial guesses and processing and target, they are likely to end up in different local minima. The fitting of the EPR spectrum of ...