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. Applied Magnetic Resonance, 11 3-4: 401-415. doi:10.1007/BF03162236

Author Wang, D.
Hanson, G. R.
Title New methodologies for computer simulation of paramagnetic resonance spectra
Journal name Applied Magnetic Resonance   Check publisher's open access policy
ISSN 0937-9347
Publication date 1996
Sub-type Article (original research)
DOI 10.1007/BF03162236
Volume 11
Issue 3-4
Start page 401
End page 415
Total pages 15
Publisher Springer
Language eng
Subject 080205 Numerical Computation
030606 Structural Chemistry and Spectroscopy
Abstract 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.
Keyword Magnetic-resonance
Powder spectra
Q-Index Code C1
Q-Index Status Provisional Code
Institutional Status Unknown

Document type: Journal Article
Sub-type: Article (original research)
Collection: Centre for Advanced Imaging Publications
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Citation counts: TR Web of Science Citation Count  Cited 50 times in Thomson Reuters Web of Science Article | Citations
Scopus Citation Count Cited 51 times in Scopus Article | Citations
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