Hi EPR experts,
I am trying to fit a Cu X band spectrum, but I can't seem to get the broadening correct in the Cu HF.
For what its worth, this sample is predominately aqueous Cu(II) with some acetate coordination, and there is a minor Cu(II) component with 2 N's bound (hence the weak N hyperfine signal in the g⟂). At the moment I am trying to fit the spectra using a single Cu component, as the N-bound Cu(II) species is very low in concentration and difficult to quantitate from the spectrum.
Below is the code used for the simulation, with values of g, A and gstrain which correspond to the best fit shown in the attached image.
Any tips on where I am going wrong with the broadening are much appreciated, thanks in advance.
-Macon
[B1,spc1] = textread('avg_all_1xOct3.txt','%f %f');
Exp.mwFreq = 9.1881; %GHz
Exp.Range = [min(B1) max(B1)]; %mT
Exp.nPoints = numel(B1);
Exp.ModAmp = 0.4; %mT
Exp.mwPhase = 0; %
Exp.Harmonic = 1;
Sys.g = [2.08779 2.05434 2.22563];
Sys.A = [62.8793 30.9288 567.909]; % MHz
Sys.Nucs = 'Cu';
Sys.gStrain = [0.100929 0.0175188 0.0855639];
Sys.gAStrainCorr = -1;
Opt.Verbosity = 1;
Opt.Method = 'Matrix';
SysVary.g = [0.04 0.025 0.025];
SysVary.A = [30 20 50]
SysVary.gStrain = [0.2 0.2 0.2];
esfit(spc1,@pepper,{Sys,Exp,Opt},{SysVary})