mriselMagnetic Resonance in SolidsMagnetic Resonance in Solids2072-5981Kazan Federal University10.26907/mrsej-19505mrisel-82Research ArticleСтатьиCalculation of single crystal and polycrystalline pulsed EPR signals including relaxation by phonon modulation of hyperfine and g matrices by solving Liouville – von Neumann equationMisraS. K.

1455 de Maisonneuve Boulevard West, Montreal, Quebec H3G 1M8

sushil.misra@concordia.caSalahiH. R.

1455 de Maisonneuve Boulevard West, Montreal, Quebec H3G 1M8

LiL.

1455 de Maisonneuve Boulevard West, Montreal, Quebec H3G 1M8

Physics Department, Concordia UniversityCanada20191010201921519505 (19 pp.)Copyright © Misra S.K., Salahi H.R., Li L., 20242024Misra S.K., Salahi H.R., Li L.Misra S.K., Salahi H.R., Li L.Данная работа распространяется под лицензией Creative Commons Attribution 4.0.This work is licensed under a Creative Commons Attribution 4.0 License.https://www.mrsej.ru/jour/article/view/82

Liouville – von Neumann equation has been solved numerically to calculate pulsed electron paramagnetic resonance (EPR) signals rigorously in Liouville space taking into account relaxation by spin-phonon modulation of hyperfine and g tensors in single crystal and polycrystalline materials. It is illustrated here for a spin-coupled electron-nuclear system with the electron spin S=1/2 and nuclear spin I=1/2 to calculate the spin echo correlation spectroscopy (SECSY) and echo-electron-electron double-resonance (echo-ELDOR) signals. Both a single-crystal spectrum for a chosen orientation of the external magnetic field with respect to the crystal axes and powder spectrum can be calculated. The flow chart for the simulation is included. The calculations can be carried out on a PC using Matlab within a reasonable time. A software has been developed in Matlab to do these calculations, which only requires to input the parameters on a laptop equipped with Matlab software.

pulsed EPRtwo-dimensional spin-echo-correlation spectroscopy (2D-SECSY)two-dimensional electron-electron double-resonance (2D-ELDOR)Liouville – von Neumann equationWe are grateful to NSERC (Natural Sciences and Engineering Research Council of Canada) for financial support.ReferencesLee S., Patyal B. R., Freed J. H. J. Chem. Phys. 98, 3665 (1993).Lee S., Patyal B. R., Freed J. H. J. Chem. Phys. 98, 3665 (1993).Misra S. K., Li L. J. Apl. Theol. 2, 5 (2018).Misra S. K., Li L. J. Apl. Theol. 2, 5 (2018).Gamliel D., Levanon H. Stochastic Processes in Magnetic Resonance (World Scientific, 1995).Gamliel D., Levanon H. Stochastic Processes in Magnetic Resonance (World Scientific, 1995).Jeener J. Advances in Magnetic and Optical Resonance" (Academic Press, 1982) Chap. Superoperators in Magnetic Resonance, pp. 1{51.Jeener J. Advances in Magnetic and Optical Resonance" (Academic Press, 1982) Chap. Superoperators in Magnetic Resonance, pp. 1{51.Redfield A. G. IBM J. Res. Dev. 1, 19 (1957).Redfield A. G. IBM J. Res. Dev. 1, 19 (1957).Gamliel D., Freed J. H. Trans. Brit. Ceram. Soc. 89, 60 (1990).Gamliel D., Freed J. H. Trans. Brit. Ceram. Soc. 89, 60 (1990).Abragam A. The Principles of Nuclear Magnetism (Oxford University Press, 1961).Abragam A. The Principles of Nuclear Magnetism (Oxford University Press, 1961).Aman K., Westlund P. O. Phys. Chem. Chem. Phys 9, 691 (2007).Aman K., Westlund P. O. Phys. Chem. Chem. Phys 9, 691 (2007).Hakansson P., Nguyen T., Nair P. B., Edge R., Stulz E. Phys. Chem. Chem. Phys 15, 10930 (2013).Hakansson P., Nguyen T., Nair P. B., Edge R., Stulz E. Phys. Chem. Chem. Phys 15, 10930 (2013).Schweiger A., Gunnar J. Principles of Pulse Electron Paramagnetic Resonance (Oxford University Press, 2001).Schweiger A., Gunnar J. Principles of Pulse Electron Paramagnetic Resonance (Oxford University Press, 2001).Deligiannakis Y., Louloudi M., Hadjiliadis N. Coord. Chem. Rev. 204, 1 (2000).Deligiannakis Y., Louloudi M., Hadjiliadis N. Coord. Chem. Rev. 204, 1 (2000).Misra S. K., Borat P. P., Freed J. H. App. Magn. Reson. 36, 237 (2009).Misra S. K., Borat P. P., Freed J. H. App. Magn. Reson. 36, 237 (2009).McConnell H. M., Heller C., Cole T., Fessenden R. W. J. Am. Chem. Soc. 82, 766 (1960).McConnell H. M., Heller C., Cole T., Fessenden R. W. J. Am. Chem. Soc. 82, 766 (1960).Misra S. K. Multifrequency Electron Paramagnetic Resonance: Theory and Applications (John Wiley & Sons, 2011).Misra S. K. Multifrequency Electron Paramagnetic Resonance: Theory and Applications (John Wiley & Sons, 2011).Misra S. K., Salahi H. R. J. Apl. Theol. 3, 9 (2019).Misra S. K., Salahi H. R. J. Apl. Theol. 3, 9 (2019).Freed J. H. Multiple Electron Resonance Spectroscopy" (Springer, Boston, 1979) Chap. Theory of Multiple Resonance and ESR Saturation in Liquids and Related Media, pp. 73 – 142.Freed J. H. Multiple Electron Resonance Spectroscopy" (Springer, Boston, 1979) Chap. Theory of Multiple Resonance and ESR Saturation in Liquids and Related Media, pp. 73 – 142.Freed J. H. J. Chem. Phys. 49, 376 (1968).Freed J. H. J. Chem. Phys. 49, 376 (1968).Freed H. H. J. Chem. Phys. 43, 1710 (1965).Freed H. H. J. Chem. Phys. 43, 1710 (1965).Bain A. D. J. Magn. Reson. 56, 418 (1984).Bain A. D. J. Magn. Reson. 56, 418 (1984).Bodenhausen G., Kogler H., Ernst R. R. J. Magn. Reson. 58, 370 (1984).Bodenhausen G., Kogler H., Ernst R. R. J. Magn. Reson. 58, 370 (1984).Gemperle C., Aebli G., Schweiger A., Ernst R. R. J. Magn. Reson. 88, 241 (1969).Gemperle C., Aebli G., Schweiger A., Ernst R. R. J. Magn. Reson. 88, 241 (1969).Franck J. M., Chandrasekaran S., Dzikovski B., Dunnam C. R., Freed J. H. J. Chem. Phys. 142, 212302 (2015).Franck J. M., Chandrasekaran S., Dzikovski B., Dunnam C. R., Freed J. H. J. Chem. Phys. 142, 212302 (2015).Misra S. K., Freed J. H. Multifrequency Electron Paramagnetic Resonans: Theory & Applications" (Wiley-VCH, Weinheim, 2011) Chap. Distance Measurements: Continuous-Wave (CW)-and Pulsed Dipolar EPR, pp. 545{588.Misra S. K., Freed J. H. Multifrequency Electron Paramagnetic Resonans: Theory & Applications" (Wiley-VCH, Weinheim, 2011) Chap. Distance Measurements: Continuous-Wave (CW)-and Pulsed Dipolar EPR, pp. 545{588.Stoll S., Kasumaj B. Appl. Magn. Reson. 35, 15 (2008).Stoll S., Kasumaj B. Appl. Magn. Reson. 35, 15 (2008).

The authors declare that there are no conflicts of interest present.