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Theory
3
This chapter is meant to be a brief description of the algorithms
and the features of the SimFonia simulation program. It is not
meant to be an exhaustive treatise on the theory of EPR. We
highly recommend exploring the following texts to familiarize
yourself with basic theories. In this way, you can fully benefit
from the simulation program.
Solution
Spectra
• Weil, J.A. , J.R. Bolton, J.E. Wertz, Electron Paramagnetic
Resonance, Elementary Theory and Practical Applications:
Wiley-Interscience, New York, (1994).
• Atherton, N.M., Principles of Electron Spin Resonance, Elementary Theory and Practical Applications: Wiley-Interscience, New York, (1994).
Powder
Spectra
• Abragam, A., B. Bleaney. Electron Paramagnetic Resonance
of Transition Ions: Clarendon Press, Oxford, (1970).
• Pilbrow, J.R., Transition Ion Electron Paramagnetic Resonance: Clarendon Press, Oxford, (1990).
Solution Simulations
3.1
The first question to ask is, “What is meant by solution?”. Solution in this case means a liquid sample. In a nonviscous liquid
the paramagnetic species which we want to simulate are tumbling very rapidly. In fact they are tumbling so rapidly that their
anisotropic interactions (interactions which change with the orientation of the magnetic field with respect to the complex or radi cal) are averag ed o ut. W hat remain s are the iso trop ic
interactions (interactions which do not change with the orientation of the magnetic field with respect to the complex or radical)
such as Fermi contact interactions. In some cases, the tumbling
is not sufficiently fast to completely average the anisotropic
WIN-EPR
SimFonia User’s Manual