A Rigorous Calculation of Pulsed EPR SECSY and Echo-ELDOR Signals: Inclusion of Static Hamiltonian and Relaxation during Pulses

摘要

A procedure is developed to calculate pulsed electron paramagnetic resonance (EPR) signals with relaxation rigorously including the static Hamiltonian and relaxation during pulses by solving Liouville von Neumann (LVN) equation numerically in Liouville space. It can be carried out within a reasonable time on a PC using Fortran or Matlab. It is illustrated here numerically, as coded in Matlab, to calculate the spin echo correlation spectroscopy (SECSY) and echo-electron-electron double resonance (echo-ELDOR) signals for a coupled electron-nuclear system with the electron spin (S= Vz.) and nuclear spin (1= Vz) for the experimental results of Lee, Fatyal and Freed [1]in a malonic acid single crystal.