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Title: Transition state theory for solvated reactions beyond recrossing-free dividing surfaces
Authors: Revuelta, F.
Bartsch, Thomas
Garcia-Muller, P.L.
Hernandez, Rigoberto
Benito, R.M.
Borondo, F.
Issue Date: 2016
Publisher: © American Physical Society
Citation: REVUELTA, F. ...et al., 2016. Transition State Theory for solvated reactions beyond recrossing-free dividing surfaces. Physical Review E, 93, 062304.
Abstract: The accuracy of rate constants calculated using transition state theory depends crucially on the correct identification of a recrossing-free dividing surface. We show here that it is possible to define such optimal dividing surface in systems with non-Markovian friction. However, a more direct approach to rate calculation is based on invariant manifolds and avoids the use of a dividing surface altogether, Using that method we obtain an explicit expression for the rate of crossing an anharmonic potential barrier. The excellent performance of our method is illustrated with an application to a realistic model for isomerization.
Description: This paper was accepted for publication in the journal Physical Review E and the definitive published version is available at http://dx.doi.org/10.1103/PhysRevE.93.062304
Sponsor: This work was funded by the Ministerio de Economia y Competitividad (Spain) under Contracts No. MTM2012-39101 and MTM2015-63914-P, and ICMAT Severo Ochoa SEV5 2011-0087 and SEV-2015-0554
Version: Accepted for publication
DOI: 10.1103/PhysRevE.93.062304
URI: https://dspace.lboro.ac.uk/2134/21589
Publisher Link: http://dx.doi.org/10.1103/PhysRevE.93.062304
ISSN: 1539-3755
Appears in Collections:Published Articles (Maths)

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