"High-order zfs parameter" at esfit?
Posted: Fri Feb 04, 2022 6:53 am
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)