"High-order zfs parameter" at esfit?

[seradır]

Hi
I want to fit my spectra by using esfit to get crystal field parameter. I prefer to use "High-order zfs" parameters (B20,B22,B21,B40,..) instead of zfs parameters (D,E).

How can modify? Maybe, Can it be done with using "user-defined simulation function" ?
ES codes:

Code: Select all

clear all; clc;
Data_Exp=load('Data','-ascii');
B=Data_Exp(:,1);
spc=Data_Exp(:,2);

S=5/2; %[5/2; 5/2];            

g=2.02 ;                              

lw=10;                                 

FieldRange=[0 700];             

Freq=9.18;                           

talfa=3; tbeta=40; tgama=0;  

Center1=[talfa tbeta tgama]*pi/180;              % tilt angles in Euler System for paramagnetic center 1
Center2=[talfa+90 tbeta+0 tgama+0]*pi/180;  % tilt angles in Euler System for paramagnetic center 2

%========================Define Parameters================================%
Sys1=struct('S',S,'g',g,'lw',lw);
Sys2=struct('S',S,'g',g,'lw',lw);
Sys1.B2=[3000 400 5000 0 0];  

Sys2.B2=[3000 400 5000 0 0];   

Exp=struct('Range',FieldRange,'mwFreq',Freq); 
Exp.CrystalSymmetry='C2h';                           

Exp.CrystalOrientation = [0 0 0]*pi/180;            

Exp.MolFrame=[Center1; Center2];
%================================================
SimOpt.Output='separate';                            

SimOpt.Method='matrix';
%---------------------------------------------------------------------------------
FitOpt.Method='levmar';
FitOpt.Scaling ='lsq2';
%---------------------------------------------------------------------------------
Sys1.MolFrame=Center1;  % ???
Sys2.MolFrame=Center1;  % ???
%Sys1.CrystalOrientation = [0 0 0]*pi/180;       % ???
%Sys2.CrystalOrientation = [0 0 0]*pi/180;       % ???
%Vary1.CrystalOrientation=[20 120 0];             % ???
%Vary2.CrystalOrientation=[20 120 0];             % ???
%---------------------------------------------------------------------------------
esfit('pepper',spc,{Sys1,Sys2},{Vary1,Vary2},Exp,SimOpt,FitOpt) 

[Stefan Stoll]

That's not necessary. All you need to do is to provide

Code: Select all

Vary.B2 = [0 0 50 0 0];

etc. Then the fitting program will use and vary the B2 parameters.

However, it might be easier to just fit using Sys.D and then convert the fitted D and E values to the various B2 parameters.

[seradır]

Great! Thank you very much.

Sometimes, we need to adjust CrystalOrientation euler angles because of misalignment (1-3 degrees) in experiment procedure. Can we change these angles at esfit?

[Stefan Stoll]

Yes, you can do this using a user-defined simulation function.