Linked Life Data

17268680

Source:http://linkedlifedata.com/resource/pubmed/id/17268680

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
6
pubmed:dateCreated
2007-2-1
pubmed:abstractText
Direct calculation of electron spin relaxation and EPR lineshapes, based on Brownian dynamics simulation techniques and the stochastic Liouville equation approach (SLE-L) [Mol. Phys., 2004, 102, 1085-1093], is here generalized to high spin systems with spin quantum number S = 3/2, 2, 5/2, 3 and 7/2. A direct calculation method is demonstrated for electron spin-spin and spin-lattice relaxation, S-, X- and Q-band EPR-lineshapes and paramagnetic enhanced water proton T(1)- NMRD profiles. The main relaxation mechanism for the electron spin system is a stochastic second rank zero field splitting (ZFS). Brownian dynamics simulation techniques are used in describing a fluctuating ZFS interaction which comprises two parts namely the "permanent" part which is modulated by isotropic reorientation diffusion, and the transient part which is modulated by fast local distortion, which is also modelled by the isotropic rotation diffusion model. The SLE-L approach present is applicable both in the perturbation (Redfield) regime as well as outside the perturbation regime, in the so called slow motion regime.
pubmed:commentsCorrections
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Feb
pubmed:issn
1463-9076
pubmed:author
pubmed:issnType
Print
pubmed:day
14
pubmed:volume
9
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
691-700
pubmed:dateRevised
2007-10-4
pubmed:meshHeading
pubmed:year
2007
pubmed:articleTitle
Direct calculation of (1)H(2)O T(1) NMRD profiles and EPR lineshapes for the electron spin quantum numbers S = 1, 3/2, 2, 5/2, 3, 7/2, based on the stochastic Liouville equation combined with Brownian dynamics simulation.
pubmed:affiliation
Department of Chemistry, Biophysical Chemistry, Umeå University, S-901 87, Umeå, Sweden.
pubmed:publicationType
Journal Article