New methodologies for computer simulation of paramagnetic resonance spectra

Wang, D. and Hanson, G. R. (1996). New methodologies for computer simulation of paramagnetic resonance spectra. In: Applied Magnetic Resonance. Selected Proceedings from EPR-95. EPR-95: Electron Paramagnetic Resonance 1995 Satellite Workshop Meeting of the 12th International Society of Magnetic Resonance Conference (ISMAR'95), Sydney, NSW, Australia, (401-415). 13-15 July 1995. doi:10.1007/BF03162236


Author Wang, D.
Hanson, G. R.
Title of paper New methodologies for computer simulation of paramagnetic resonance spectra
Conference name EPR-95: Electron Paramagnetic Resonance 1995 Satellite Workshop Meeting of the 12th International Society of Magnetic Resonance Conference (ISMAR'95)
Conference location Sydney, NSW, Australia
Conference dates 13-15 July 1995
Proceedings title Applied Magnetic Resonance. Selected Proceedings from EPR-95   Check publisher's open access policy
Journal name Applied Magnetic Resonance   Check publisher's open access policy
Place of Publication Berlin, Germany
Publisher Springer Wien
Publication Year 1996
Year available 1995
DOI 10.1007/BF03162236
ISSN 0937-9347
1613-7507
Volume 11
Issue 3-4
Start page 401
End page 415
Total pages 15
Language eng
Formatted Abstract/Summary
A new software package, SOPHE, for computer simulation of randomly oriented EPR spectra is described. A central feature of SOPHE is that all interactions associated with the electronic spins and major nuclear spins are treated equally through full matrix diagonalisation. In order to make this approach “workable”, several new methodologies have been developed, which include a novel partition scheme for partitioning the unit sphere, an interpolation scheme involving a combination of cubic spline and linear interpolations, and a segmentation method for handling multiple resonances between a given pair of energy levels. As a result, these new developments have led to a significant reduction in computational times. The SOPHE package can be used to simulate a variety of EPR spectra arising from isotropic organic radicals to complex coupled spin systems. It also incorporates the major linewidth models developed previously for the simulation of randomly oriented EPR spectra from magnetically isolated spin systems.
© Springer-Verlag 1996
Subjects 030606 Structural Chemistry and Spectroscopy
0306 Physical Chemistry (incl. Structural)
080205 Numerical Computation
0802 Computation Theory and Mathematics
Keyword Magnetic-resonance
Powder spectra
RES
Frequency
Field-swept
Q-Index Code EX
Q-Index Status Provisional Code
Institutional Status Unknown
Additional Notes Presented as no. SL9, "New methodologies for computer simulation in electron paramagnetic resonance".

 
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