Specifying line broadenings

General information

Line broadenings are part of the specification of the spin system. Hence, they are defined via fields in the spin system structure, which contains all information about the spin system and its Hamiltonian.

For all spectral simulations (solid-state cw EPR with pepper, liquid EPR with garlic, ENDOR with salt), line broadenings have to be given.

Line broadenings and strains

The line broadenings are given as fields of the spin system structure, which also contains all spin Hamiltonian parameters. Not all broadenings are supported by all simulation funtions. The following table lists the name of the broadening fields and the functions that use them.

lwlwEndor HStraingStrain AStrainDStrain
pepper x-xxxx
salt -xx---
garlic x-----
chili ------

In chili, all parameters relating to line broadenings are given in a separate structure. See the documentation of chili.

All linewidth are understood to be FWHM (full width at half height), independent of the simulation function, the line shape or the detection harmonic. For the conversion to and from peak-to-peak line widths, see the reference page on line shapes.

There are two types of line broadenings

Using your own inhomogeneous line broadening models

When none of the above inhomogeneous line width parameters applies to your problem, you can always run a loop over any distribution of spin Hamiltonian parameters, simulate the associated spectra and sum them up (including weights of the distribution function) to obtain an inhomogeneously broadened line.