Loughborough University
Leicestershire, UK
LE11 3TU
+44 (0)1509 263171
Loughborough University

Loughborough University Institutional Repository

Please use this identifier to cite or link to this item: https://dspace.lboro.ac.uk/2134/15795

Title: Reaction rate calculation with time-dependent invariant manifolds
Authors: Bartsch, Thomas
Revuelta, F.
Benito, R.M.
Borondo, F.
Issue Date: 2012
Publisher: © American Institute of Physics
Citation: BARTSCH, T. ... et al., 2012. Reaction rate calculation with time-dependent invariant manifolds. Journal of Chemical Physics, 136 (22), 17pp.
Abstract: The identification of trajectories that contribute to the reaction rate is the crucial dynamical ingredient in any classical chemical reactivity calculation. This problem often requires a full scale numerical simulation of the dynamics, in particular if the reactive system is exposed to the influence of a heat bath. As an efficient alternative, we propose here to compute invariant surfaces in the phase space of the reactive system that separate reactive from nonreactive trajectories. The location of these invariant manifolds depends both on time and on the realization of the driving force exerted by the bath. These manifolds allow the identification of reactive trajectories simply from their initial conditions, without the need of any further simulation. In this paper, we show how these invariant manifolds can be calculated, and used in a formally exact reaction rate calculation based on perturbation theory for any multidimensional potential coupled to a noisy environment.
Description: This article was published in the Journal of Chemical Physics [© American Institute of Physics] and the definitive version is also available from: http://dx.doi.org/10.1063/1.4726125
Sponsor: This work has been supported by the MCINN (Spain) under projects MTM2009-14621 and CONSOLIDER 2006-32 (i-Math). F.R. gratefully acknowledges a doctoral fellowship the UPM and the hospitality of the members of the School of Mathematics at Loughborough University, where part of this work was done.
Version: Published
DOI: 10.1063/1.4726125
URI: https://dspace.lboro.ac.uk/2134/15795
Publisher Link: http://dx.doi.org/10.1063/1.4726125
ISSN: 0021-9606
Appears in Collections:Published Articles (Maths)

Files associated with this item:

File Description SizeFormat
Bartsch12.pdfPublished version2.54 MBAdobe PDFView/Open


SFX Query

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.