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Title: Persistence of transition-state structure in chemical reactions driven by fields oscillating in time
Authors: Craven, Galen T.
Bartsch, Thomas
Hernandez, Rigoberto
Issue Date: 2014
Publisher: © American Physical Society
Citation: CRAVEN, G.T., BARTSCH, T. and HERNANDEZ, R., 2014. Persistence of transition-state structure in chemical reactions driven by fields oscillating in time. Physical Review E, 89 (4), 5pp.
Abstract: Chemical reactions subjected to time-varying external forces cannot generally be described through a fixed bottleneck near the transition-state barrier or dividing surface. A naive dividing surface attached to the instantaneous, but moving, barrier top also fails to be recrossing-free. We construct a moving dividing surface in phase space over a transition-state trajectory. This surface is recrossing-free for both Hamiltonian and dissipative dynamics. This is confirmed even for strongly anharmonic barriers using simulation. The power of transition-state theory is thereby applicable to chemical reactions and other activated processes even when the bottlenecks are time dependent and move across space.
Description: This article was published in the journal, Physical Review E [© American Physical Society] and the definitive version is also available at: http://dx.doi.org/10.1103/PhysRevE.89.040801
Sponsor: This work was partially supported by the National Science Foundation through Grant No. NSF- CHE-1112067. Travel between partners was partially supported through the People Programme (Marie Curie Actions) of the European Union’s Seventh Framework Programme FP7/2007-2013/ under REA Grant Agreement No. 294974.
Version: Published
DOI: 10.1103/PhysRevE.89.040801
URI: https://dspace.lboro.ac.uk/2134/15794
Publisher Link: http://dx.doi.org/10.1103/PhysRevE.89.040801
ISSN: 1539-3755
Appears in Collections:Published Articles (Maths)

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