PRINCIPLES OF COMPUTER-SIMULATION OF EPR-SPECTRA

Computer simulations continue to be important in EPR spectroscopy and improved strategies are needed to make the modelling more realistic. R ealistic models should ideally seek to account for all of the fundamen tal interactions that both underlay the spin Hamiltonian and which det ermine the lineshapes and linewidths, as well as the field-swept natur e of EPR. Whilst it is not always possible to retain all of the fundam ental principles in practice, distinction between physical assumptions and mathematical approximations should always be correctly made. Key features which should be found in computer simulation algorithms are o utlined.