ESEEM simulation for high-spin compounds
Posted: Thu Nov 22, 2018 1:22 am
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?
Thank you in advance for your effort and time.
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);