Difficulty using esfit for 4-coordinate Cu2+ system
Posted: Fri Jan 15, 2016 9:20 am
I am able to access the interface for my script; however, MatLab always freezes when I try to use the Monte Carlo method.
Here is my script:
%Data input script for
clear all
[B,spc]= eprload('USU4_20db45K.spc'); %creats array of data for Bruker SPC/PAR
plot(B,spc); %plots data
%Defining the spin system
Sys.S = 1/2; %spin system for Cu2+
Sys.g = [2.058 2.058 2.260]; %g-values for spectrum
Sys.lw = 3.5;% lw in millitesla
Sys.Nucs = '63Cu,14N,14N,14N,14N';
Sys.A = [52, 52, 520; 34, 34, 24; 34, 34, 24; 34, 34, 24; 34, 34, 24]; %Hyperfine values for one Copper nuclei,and three nitrogen nuclei
params.Range = [0, 500];
%variation of paramaters
Vary.g = [0.02 0.02 0.04]; %vary the g-value
Vary.lw = 0.5; %vary the linewidth parameter by 0.5
params.Range = [0, 500];
%Experimental parameters
Exp.mwFreq = 9.4; % X-band
Temperature = 4.5; %Temperature in Kelvin
%
esfit('pepper',spc,Sys,Vary,Exp)
I don't know if it's a code problem, or if the system is too complex (no offense meant) for Easyspin, and it just hangs up Matlab? Just need a little guidance on this.
Here is my script:
%Data input script for
clear all
[B,spc]= eprload('USU4_20db45K.spc'); %creats array of data for Bruker SPC/PAR
plot(B,spc); %plots data
%Defining the spin system
Sys.S = 1/2; %spin system for Cu2+
Sys.g = [2.058 2.058 2.260]; %g-values for spectrum
Sys.lw = 3.5;% lw in millitesla
Sys.Nucs = '63Cu,14N,14N,14N,14N';
Sys.A = [52, 52, 520; 34, 34, 24; 34, 34, 24; 34, 34, 24; 34, 34, 24]; %Hyperfine values for one Copper nuclei,and three nitrogen nuclei
params.Range = [0, 500];
%variation of paramaters
Vary.g = [0.02 0.02 0.04]; %vary the g-value
Vary.lw = 0.5; %vary the linewidth parameter by 0.5
params.Range = [0, 500];
%Experimental parameters
Exp.mwFreq = 9.4; % X-band
Temperature = 4.5; %Temperature in Kelvin
%
esfit('pepper',spc,Sys,Vary,Exp)
I don't know if it's a code problem, or if the system is too complex (no offense meant) for Easyspin, and it just hangs up Matlab? Just need a little guidance on this.