Exp.Harmonic not working with salt?

A place to report and discuss potential bugs
Post Reply
binet
Newbie
Posts: 7
Joined: Tue Oct 20, 2015 7:12 am

Exp.Harmonic not working with salt?

Post by binet »

The command Exp.Harmonic seems to be disabled when running ENDOR simulations.
In the following code, I expected a first derivative spectrum (Exp.Harmonic=1) but easyspin yielded an absorption spectrum (see attachment).

clear;
Sys.S=3/2;
Sys.g = [1.977 1.977 1.955];
Sys.D=0.53*29979;
Sys.HStrain = [280 280 280];
Sys.Nucs = '71Ga';
alpha=35.26/180*pi;
P=[cos(alpha) 0 -sin(alpha);0 1 0;sin(alpha) 0 cos(alpha)];
Sys.A = P'*[27.2 0 0;0 27.2 0;0 0 30.2]*P;
Sys.Q = [0 0 -1;0 1 0;1 0 0]'*[-0.44 0 0;0 -0.49 0;0 0 0.93]*[0 0 -1;0 1 0;1 0 0];
Sys.lwEndor = 0.1;
Exp.Field = 753.9;
Exp.Range = [0 100];
Exp.mwFreq = 33.797;
Exp.ExciteWidth = 100;
Exp.Harmonic=1;
Options.nKnots = 100;
salt(Sys,Exp);
Attachments
endor.jpg
endor.jpg (15.64 KiB) Viewed 3307 times
Matt Krzyaniak
EasySpin Guru
Posts: 153
Joined: Tue Jul 22, 2014 11:01 am
Location: Northwestern University

Re: Exp.Harmonic not working with salt?

Post by Matt Krzyaniak »

What you're observing is a minor quirk with respect to the number of points, the frequency range and the line broadening. If your resolution, range/npoints, is less than your linewidth salt can't properly calculate the derivative spectrum.
You have two options, provide and increase the number of points(try Exp.nPoints = 2048) or increase your linewidth a bit(even 0.2 would work fine).
Post Reply