SALT orientation selection and QM transition probability

[fhecker]

Hello there,


I am using Salt to simulate an ENDOR spectrum of a coupled S=1/2, I=5/2 system using full matrix diagonalization.

Is it possible to turn of the calculation of quantum mechanical transition probabilities while still having orientation selection ? When using the

Code: Select all

Opt.Intensity = 'off' 

option, the orientation selection disappears as written in the documentation.
As for the orientation selection itself, what function is used to simulate the excitation window? Lorentz, Sinc, Mehring or something more elaborate?

Thank you for any hints,

Fabian

[Stefan Stoll]

In salt, one cannot switch off the quantum mechanical transition intensity without also turning off the orientation selection. Have you looked at Opt.Enhancement='off'? Also, use orisel if you are interested in orientation selection alone. salt and orisel use a simple Gaussian function to model frequency selectivity.

[fhecker]

Perfect, thanks for the information.