simulation for high-spin Fe3+ system

[tiger]

Hello:
I am trying to simulate the spectra of high-spin Fe3+ complex. This is the code I am using.
clear, clf, clc
% A S=5/2 spin system
Sys.S = 2.5;
Sys.g = 1.98;
Sys.Nucs = 'Fe';
Sys.n = 1;
Sys.A = [220 260]; % MHz
D = 110000; % MHz
E = 0.0002*D;
Sys.D = [D E];
Sys.lwpp = 25; % Gaussian FWHM, mT
Exp.mwFreq = 9.439; % GHz
Exp.Range = [10 1468.5]; % mT [10 1468.5]
Exp.nPoints = 5000; % resolution
pepper(Sys,Exp);
and the spetra is like this:

simulation.tif (63.79 KiB) Viewed 1752 times

so here are my question: how can i simulate the small peaks labled A and the peak labled B?
i will be grateful if you can give me any advice.
Regaeds.
Tiger.

[Stefan Stoll]

You might want to try a mixture of species. Also, for a single species, you can eplore a distribution of D tensor values with Sys.DStrain.