Molecular structure refinement by direct fitting of atomic coordinates to experimental ESR spectra

Details 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

2011-09-22

arxiv.org/abs/1109.4815v1

Physics

Chemical Physics

Submitted for publication

Scientific paper

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 distortions in molecular geometry.

Affiliated with

Also associated with

No associations

Rating

Molecular structure refinement by direct fitting of atomic coordinates to experimental ESR spectra does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Molecular structure refinement by direct fitting of atomic coordinates to experimental ESR spectra, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Molecular structure refinement by direct fitting of atomic coordinates to experimental ESR spectra will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-263150