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dc.contributor.advisorStoll, Stefan
dc.contributor.advisorLi, Xiaosong
dc.contributor.authorLehner, Jeremy Daniel
dc.date.accessioned2019-05-02T23:18:06Z
dc.date.available2019-05-02T23:18:06Z
dc.date.submitted2019
dc.identifier.otherLehner_washington_0250E_19574.pdf
dc.identifier.urihttp://hdl.handle.net/1773/43648
dc.descriptionThesis (Ph.D.)--University of Washington, 2019
dc.description.abstractA comprehensive method is laid out for the solution of the stochastic Liouville equation to simulate spectral lineshapes for continuous-wave EPR spectra. The method is presented in a general fashion so that the same implementation can be used to simulate general spin systems with any number and type of spin Hamiltonian interaction terms. A modification of the frequency-dependent spectral lineshape function to a field-dependent lineshape function is also presented for simulations of systems in which the field-sweep experiment must be accounted for explicitly. Simulations are presented for a S = 1/2 nitronyl nitroxide system with multiple magnetic nuclei and for a S = 7/2 gadolinium(III) system using the general solver over a range of rotational correlation times. CW EPR spectra are also measured for S = 1/2 copper(II)-EGTA over a range of temperatures to show the importance of performing explicit field sweep simulations in the slow-motion regime for spin systems with highly anisotropic g-tensors.
dc.format.mimetypeapplication/pdf
dc.language.isoen_US
dc.rightsnone
dc.subjectEPR
dc.subjectrotational diffusion
dc.subjectsimulation
dc.subjectslow-motion
dc.subjectspin
dc.subjectstochastic Liouville equation
dc.subjectPhysical chemistry
dc.subject.otherChemistry
dc.titleComputational Modeling of Dynamic Electron Paramagnetic Resonance Spectra
dc.typeThesis
dc.embargo.termsOpen Access


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