Molecular structure refinement by direct fitting of atomic coordinates to experimental ESR spectra
Molecular structure refinement by direct fitting of atomic coordinates to experimental ESR spectra
An attempt is made to bypass spectral analysis and fit internal coordinates of radicals directly to experimental liquid- and solid-state electron spin resonance (ESR) spectra. We take advantage of the recently introduced large-scale spin dynamics simulation algorithms and of the fact that the accuracy of quantum mechanical calculations of ESR parameters has improved to the point of quantitative correctness. Partial solutions are offered to the local minimum problem in spectral fitting and to the problem of spin interaction parameters (hyperfine couplings, chemical shifts, etc.) being very sensitive to vibrational excursions from the equilibrium geometry.
62-68
Charnock, G.T.P.
ae652a26-b302-4713-bc09-b18d0addcb57
Krzystyniak, M.
7b64b679-7300-4364-8eed-d3e1e1c0e237
Kuprov, Ilya
bb07f28a-5038-4524-8146-e3fc8344c065
March 2012
Charnock, G.T.P.
ae652a26-b302-4713-bc09-b18d0addcb57
Krzystyniak, M.
7b64b679-7300-4364-8eed-d3e1e1c0e237
Kuprov, Ilya
bb07f28a-5038-4524-8146-e3fc8344c065
Charnock, G.T.P., Krzystyniak, M. and Kuprov, Ilya
(2012)
Molecular structure refinement by direct fitting of atomic coordinates to experimental ESR spectra.
Journal of Magnetic Resonance, 216, .
(doi:10.1016/j.jmr.2012.01.003).
Abstract
An attempt is made to bypass spectral analysis and fit internal coordinates of radicals directly to experimental liquid- and solid-state electron spin resonance (ESR) spectra. We take advantage of the recently introduced large-scale spin dynamics simulation algorithms and of the fact that the accuracy of quantum mechanical calculations of ESR parameters has improved to the point of quantitative correctness. Partial solutions are offered to the local minimum problem in spectral fitting and to the problem of spin interaction parameters (hyperfine couplings, chemical shifts, etc.) being very sensitive to vibrational excursions from the equilibrium geometry.
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Published date: March 2012
Organisations:
Computational Systems Chemistry
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Local EPrints ID: 337139
URI: http://eprints.soton.ac.uk/id/eprint/337139
PURE UUID: 3c7e3437-ba9a-4bde-a6cc-5b45e9479596
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Date deposited: 19 Apr 2012 09:31
Last modified: 15 Mar 2024 03:43
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Author:
G.T.P. Charnock
Author:
M. Krzystyniak
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