EasySpin forum

Hello,

There are two things I want to ask

1) I am plotting the energy level diagrams using levelsplot and it shows the transition by different colors (red for 'allowed' and grey for 'forbidden' transitions) and intensity of the color describes its probability amplitude. However, I am interested in calculating transition probabilities quantitatively. Is there any way to quench out numbers?

2) I want to plot all the orientations with different colors instead of summed over. However, I am getting the following error while trying it

Error using +
Matrix dimensions must agree.

The script is mentioned below:

Exp = struct('mwFreq',9.3260,'CenterSweep',[300 500],'nPoints',2048);
Exp.Temperature= 100;

Sys0 = struct('S',3/2,'g',[2],'lw',[2]);
Sys0.Nucs = 'Cr';
Sys0.A = 50;
Opt.Output = 'separate';

Sys0.D = 1e5;
[B_sim,spec_sim] = pepper(Sys0,Exp,Opt);

plot(B_sim*10,spec_sim);
xlabel('Magnetic field [G]');

With respect to your second question, that appears to be a slight bug, or at least a check that we should be perform and notify you better.

You specified the nucleus 'Cr' which does not have a single abundant isotope, but rather has two, I=0(~90.5%) and I=3/2(~9.5%). The error that you're seeing is from trying to calculate the individual transitions and summing them up for both isotopes, in one case you have two(1 with appreciable amplitude) transitions, in the other there are 10(4 with appreciable amplitude), which results in that error you're seeing.

1) Use resfields, which will give you both the resonance line positions and the associated transition probabilities.

2) This is indeed a situation that ES should check for better.To get around it, simulate the spectrum once without Cr, and then once with 53Cr.