The command Exp.Harmonic seems to be disabled when running ENDOR simulations.
In the following code, I expected a first derivative spectrum (Exp.Harmonic=1) but easyspin yielded an absorption spectrum (see attachment).
clear;
Sys.S=3/2;
Sys.g = [1.977 1.977 1.955];
Sys.D=0.53*29979;
Sys.HStrain = [280 280 280];
Sys.Nucs = '71Ga';
alpha=35.26/180*pi;
P=[cos(alpha) 0 -sin(alpha);0 1 0;sin(alpha) 0 cos(alpha)];
Sys.A = P'*[27.2 0 0;0 27.2 0;0 0 30.2]*P;
Sys.Q = [0 0 -1;0 1 0;1 0 0]'*[-0.44 0 0;0 -0.49 0;0 0 0.93]*[0 0 -1;0 1 0;1 0 0];
Sys.lwEndor = 0.1;
Exp.Field = 753.9;
Exp.Range = [0 100];
Exp.mwFreq = 33.797;
Exp.ExciteWidth = 100;
Exp.Harmonic=1;
Options.nKnots = 100;
salt(Sys,Exp);
Exp.Harmonic not working with salt?
Exp.Harmonic not working with salt?
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- EasySpin Guru
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Re: Exp.Harmonic not working with salt?
What you're observing is a minor quirk with respect to the number of points, the frequency range and the line broadening. If your resolution, range/npoints, is less than your linewidth salt can't properly calculate the derivative spectrum.
You have two options, provide and increase the number of points(try
You have two options, provide and increase the number of points(try
Exp.nPoints = 2048
) or increase your linewidth a bit(even 0.2 would work fine).