EasySpin forum

Dear all,

I struggle with simulating this spectra.

1. How to simulate broadening shoulder of g1 absorption.
2. How to simulate step between g1 and g2. (this spectrum is rhombic but close to axial)

Is it possible to simulate 1 without burial of the step (2)?

[B,spc] = textread('cobalt.txt','%f %f');
Exp.mwFreq = 9.068;
Exp.Range = [225 375];

Sys1.g = [2.097 2.145 2.465]; %2.097 2.157 2.465
Sys1.Nucs = 'Co';
Sys1.A = [10 30 5];
Sys1.lwpp = [1.5];
Sys1.gStrain = [0.01 0.05 0.17]
Sys1.HStrain = [50 250 0];

Vary1.g = [0.008 0.001 0.001];
Vary1.A = [5 1 0.1];
Vary1.lwpp = [0.5];
Vary.gStrain = [1 1 1]

SimOpt.Method = 'perturb';
FitOpt.Method = 'simplex int'; % simplex algorithm, integrals of spectra
esfit('pepper',spc,Sys1,Vary1,Exp,SimOpt,FitOpt);

Kind regards,
Kobayashi

Your spectrum has long tails on either side of the peak, so you should take Lorentz broadening into account instead of using a single Gaussian broadening. In addition, it is not recommended that you use the three broadening modes of lw, gStrain and HStrain at the same time, which will make your simulation difficult to understand and read. My suggestion is to start with viogtian broadening, which combines Gaussian broadening and Lorentzian broadening.