This user guide explains how to simulate solid-state cw EPR spectra of powders or single crystals using EasySpin. It is assumed that you are familiar with the basic syntax of Matlab, esp. with structures.
It contains the following topics:pepper
Solid-state cw EPR spectra of powders and single crystals are computed by the EasySpin function pepper. It can be called with two or three arguments and returns one, two or three outputs. A few sample calls are
Spec = pepper(Sys,Exp); [Field,Spec] = pepper(Sys,Exp); Spec = pepper(Sys,Exp,Opt); [Field,Spec,Trans] = pepper(Sys,Exp);
Don't forget the ; (semicolon) at the end of the line to suppress output to the screen.
The first argument Sys
tells pepper
all about the
spin system, and the second argument Exp
gives the experimental
parameters. The third, optional, argument Opt
contains settings
concerning the simulation itself.
The outputs Field
and Spec
are the magnetic field and the
spectrum, respectively. The optional output Trans
lists all
transitions that were included in the simulation.
Doing a simulation only requires a few lines of code. A simple example is
Sys = struct('S',1/2,'g',[2 2 2.2],'lw',2); Exp = struct('mwFreq',9.5,'Range',[300 350]); [x,y] = pepper(Sys,Exp); plot(x,y);
This simulates and plots the spectrum of an S=1/2 system with an axial g tensor. Copy and paste the code above to your Matlab command window to see the graph.