Fitting semi-quinone anion type
Posted: Mon Jul 04, 2016 7:40 am
Dear all,
I'm trying to simulate the EPR spectrum (Q-band) for a semi-quinone anion radical type using "pepper". Unfortunatly, the results differs from the experimental one around g = 2.0046...
I have tried to put some HStrain, gStrain... but anyway, the results still differ from my experimental data.
How do you think I can improve the simulation ? Any help would be greatly appreciated.
The code is as below and the experimental data (.DSC and .DTA) is attached.
Thank you in advance for your attention to this matter,
Best regards,
Zackou
I'm trying to simulate the EPR spectrum (Q-band) for a semi-quinone anion radical type using "pepper". Unfortunatly, the results differs from the experimental one around g = 2.0046...
I have tried to put some HStrain, gStrain... but anyway, the results still differ from my experimental data.
How do you think I can improve the simulation ? Any help would be greatly appreciated.
The code is as below and the experimental data (.DSC and .DTA) is attached.
Thank you in advance for your attention to this matter,
Best regards,
Zackou
Code: Select all
clear all
close all
clc
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
% Experimental
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
[B,spec,parwt] = eprload('SQ');
spec = real(spec);
spec = basecorr(spec);
freqexp=parwt.MWFQ/1e9;
deltaB= 14 ;%G
B=(B+deltaB)/10; %mT
normspec=rescale(spec,'minmax'); % min=0, max=1
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
% Simulation
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%% Semi quinone %%%%%%%%
Sys1.S=5/2;
Sys1.g=[2.0059 2.0046 2.0023];
Sys1.lwpp = [0 0.2];
Exp=struct('Range',[B(1) B(end)],'mwFreq',freqexp);
Exp.Harmonic = 1;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
% Plot Sim VS Exp
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
[x,y]=pepper(Sys1,Exp);
normy=rescale(y,'minmax'); %min=0 et max=1
figure(1)
spectrum = plot(B,normspec,'k',x,normy,'m','linewidth',2);
legend('exp','simul');
title('Semi quinone 20 dB');
xlabel('Magnetic field [mT]');
set(gca,'YTick',NaN,'ylim',[-0.1 1.1]);
moveit2(spectrum);