Difficulties with Simulating Hyperfines and esfit
Posted: Fri Jul 21, 2017 7:34 am
I've been ripping my hair out trying to simulate a spectra I have of a Copper(II) bipyridine nitrate sample. I can simulate it fairly well if I ignore the hyperfine interactions:
but the moment I try to fit to the hyperfines that are occurring at around 330mT, it gets really ugly. The hyperfines are most likely from the copper and have a distance of about 4 Gauss (~115MHz) separating each. When I try to fit using esfit, it ends up ignoring the hyperfines and moving towards the plot shown above. However, when I try to fit it manually, I can't get it close to where it should be.
Here's my code for esfit:
It results in this fitting:
Does anyone have suggestions on how to go about this? I'm fairly new to EasySpin so I could easily be missing something.
but the moment I try to fit to the hyperfines that are occurring at around 330mT, it gets really ugly. The hyperfines are most likely from the copper and have a distance of about 4 Gauss (~115MHz) separating each. When I try to fit using esfit, it ends up ignoring the hyperfines and moving towards the plot shown above. However, when I try to fit it manually, I can't get it close to where it should be.
Here's my code for esfit:
Code: Select all
clear
%Calling data
[bipyFieldG,bipySpec]=eprload('cu_bipy_25db_cw_rt_t2.DTA');
bipyFieldmT=bipyFieldG./10;
% Spin System Values
Sys0.S=3/2;
Sys0.g=[2.2279 2.1425 2.0210];
Sys0.gStrain=[.0868 .0264 .0383];
Sys0.lw=[.5 .5];
Sys0.Nucs='Cu';
%Hyperfines
Sys0.A=[115 115 115];
Sys0.AStrain=[10 10 10];
%Experimental Values
Exp.mwFreq=[9.637389];
Exp.CenterSweep=[326.715,100];
Exp.nPoints=10000;
%Fitting
Vary.g=[.01 .01 .01];
Vary.gStrain=[.025 .025 .025];
Vary.lw=[.25 .25];
Vary.A=[25 25];
Vary.AStrain=[10 10];
esfit('pepper',bipySpec,Sys0,Vary,Exp)Does anyone have suggestions on how to go about this? I'm fairly new to EasySpin so I could easily be missing something.