Reaction rate calculation with time-dependent invariant manifolds
Entity
UAM. Departamento de QuímicaPublisher
American Institute of PhysicsDate
2012-06-14Citation
10.1063/1.4726125
Journal of Chemical Physics 136.22 2012): 224510
ISSN
0021-9606 (print); 1089-7690 (online)DOI
10.1063/1.4726125Funded by
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 Loughborugh University, where part of this work was doneEditor's Version
http://dx.doi.org/10.1063/1.4726125Subjects
QuímicaNote
The following article appeared in Journal of Chemical Physics 136.22 (2012): 224510 and may be found at http://scitation.aip.org/content/aip/journal/jcp/136/22/10.1063/1.4726125Rights
© 2012 American Institute of PhysicsAbstract
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
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Google Scholar:Revuelta, F.
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Benito, Rosa María
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Borondo, Florentino
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Bartsch, Thomas
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