Strategies for state space restriction in densely coupled spin systems with applications to spin chemistry


Hogben, H. J., Hore, P. J. and Kuprov, Ilya (2010) Strategies for state space restriction in densely coupled spin systems with applications to spin chemistry. The Journal of Chemical Physics, 132, (17), 174101-[10 pages]. (doi:10.1063/1.3398146).

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Description/Abstract

We propose three basis screening methods for state space restriction in Liouville space simulations of large densely coupled spin systems encountered in electron paramagnetic resonance (EPR) spectroscopy and spin chemistry. The methods are based on conservation law analysis, symmetry factorization, and the analysis of state space connectivity graphs. A reduction in matrix dimensions by several orders of magnitude is demonstrated for common EPR and spin chemistry systems.

Item Type: Article
ISSNs: 0021-9606 (print)
Related URLs:
Subjects: Q Science > QD Chemistry
Divisions: Faculty of Natural and Environmental Sciences > Chemistry > Magnetic Resonance
ePrint ID: 337126
Date Deposited: 19 Apr 2012 12:24
Last Modified: 27 Mar 2014 20:20
URI: http://eprints.soton.ac.uk/id/eprint/337126

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