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EPR - ESR

By Baudilio Tejerina1, Joshua Telser2

1. Northwestern University 2. Roosevelt University

This program calculates the powder pattern EPR spectra of a 2-spin electronic system.

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Version 1.2.2 - published on 24 Mar 2014

doi:10.4231/D3NS0KX9F cite this

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Two spin systems on a EM field (cartoon). Spin system definition. Spectrometer simulation parameters. EPR intensity spectrum of a (1/2 -  3) spin system First derivative of the intensity. Second Derivative.

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Abstract

This program calculates the powder pattern electron paramagnetic resonance (EPR) (electron spin resonance (ESR)) spectra for a monomeric or dimeric system of electronic spins Si,j= 1/2 to 7/2 using the full-spin Hamiltonian.

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DDPOWJEA - v4.5

Credits

Professor Joshua Telser, Roosevelt University - Chicago, IL 60605.

References

(1) Krzystek, J.; Ozarowski, A.; Telser, J. "Multi-frequency, high-field EPR as a powerful tool to accurately determine zero-field splitting in high-spin transition metal coordination complexes"; Coord. Chem. Revs. 2006, 250, 2308-2324. (2) Paramagnetic Resonance of Metallobiomolecules; ACS Symposium Series, vol. 858; J. Telser, Ed.; Washington, DC: American Chemical Society, 2003. (3) Desrochers, P. J.; Telser, J.; Zvyagin, S. A.; Ozarowski, A.; Krzystek, J.; Vicic, D. A. "Electronic Structure of Four-Coordinate C3v Nickel(II) Scorpionate Complexes: Investigation by High-Frequency and -Field Electron Paramagnetic Resonance and Electronic Absorption Spectroscopies"; Inorg. Chem. 2006, 45, 8930-8941.

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Researchers should cite this work as follows:

  • Baudilio Tejerina; Joshua Telser (2014), "EPR - ESR," http://nanohub.org/resources/dpowj. (DOI: 10.4231/D3NS0KX9F).

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