Concentrated solutions

[Shorku]

Hi,

Whether there is a way to simulate spectra of rather concentrated (say 10^-2 mol/l) frozen solutions with easyspin? I guess I can estimate average distances from d1/d and make a distrbution over Jee in 2-spin systems, optimizing than also the center of distribution, but that seems to be quite computationally expensive and will need 3-spin systems and so on. Whether there are semi-empirical ways?

Sincerelly
Oleg

[Stefan Stoll]

Unfortunately, EasySpin doesn't have any general built-in capabilities for this. chili has Sys.Exchange, which allows the inclusion of Heisenberg exchange, but all other functions are based on the assumption that the broadening due to coupling between spin centers can be simply modeled as an additional line broadening.