DIRECT SIMULATION OF CONTINUOUS WAVE ELECTRON-PARAMAGNETIC RESONANCE-SPECTRA FROM BROWNIAN DYNAMICS TRAJECTORIES

A method is developed for the direct simulation of continuous wave electron paramagentic resonance (CW-EPR) line shapes from molecular trajectories. The method is applied to the cases of an axially symmetric nitroxide spin label undergoing two different types of motion (i) two-site jumping motion an...

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Bibliographic Details
Published in:The Journal of chemical physics 1992-02, Vol.96 (4), p.2609-2616
Main Authors: ROBINSON, BH, SLUTSKY, LJ, AUTERI, FP
Format: Article
Language:English
Subjects:
Atomic and molecular physics
Chemistry
Chemistry, Physical
Exact sciences and technology
Molecular properties and interactions with photons
Molecular spectra
Physical Sciences
Physics
Physics, Atomic, Molecular & Chemical
Science & Technology
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Summary:A method is developed for the direct simulation of continuous wave electron paramagentic resonance (CW-EPR) line shapes from molecular trajectories. The method is applied to the cases of an axially symmetric nitroxide spin label undergoing two different types of motion (i) two-site jumping motion and (ii) isotropic rotational Brownian motion. Probabilitic models are developed that generate trajectories stable for large numbers of evolution time steps. Spectra at both 10 (X band) and 35 (Q band) GHz of satisfactory quality are generated from 40 trajectories of 2(14) steps sampled at 0.05 ns intervals. The resulting calculations illustrate that this method can be used as a basis of CW-EPR spectral simulation for systems undergoing arbitrarily complex dynamics using trajectories generated by classical Brownian dynamics.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.462869