ESEEM simulation for high-spin compounds

[YJkim]

Hello,
This is my first trial to simulate ESEEM spectra of Mn(II) compounds, and I want to confirm the code for "saffron for high-spin compounds".
Especially, when CW-EPR of Mn(II) using pepper, the zfs parameters(D, E) are needed & added in the code. Similarly, I wonder about the case for ESEEM.

1. Do I make the code with zfs parameters in 'saffron' (ESEEM simulation)?
2. If the following code is incomplete, could you kindly give advice for the code?

Code: Select all

Exp.Sequence = '3pESEEM';
Exp.nPoints = 256;
Exp.dt = 16*0.001;
Exp.T = 80*0.001;
Exp.mwFreq = 9.7;
Exp.Field = 3370*0.1;
Exp.tau = 210*0.001;
Exp.ExciteWidth = 1000/16;

Sys.S=5/2;
Sys.Nucs = '14N';
Sys.g = 1.9999;
Sys.A = 0.2+[-0.1 -0.1 +0.2];
Sys.Q = [3 0.1];

[time, signal]=saffron(Sys,Exp);

Thank you in advance for your effort and time.

[Stefan Stoll]

You need to add the ZFS in Sys.D.

[YJkim]

I really appreciate your answer. Could I make complete the code with only ZFS parameter(Sys.D) without any information for specific nucleus? (for this case, 55Mn)

[Stefan Stoll]

For Mn(II), the hyperfine coupling is usually large, so you might have to include it, in addition to the zfs.