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Title: Chaotic dynamics in multidimensional transition states
Authors: Allahem, Ali
Bartsch, Thomas
Issue Date: 2012
Publisher: © American Institute of Physics
Citation: ALLAHEM, A. and BARTSCH, T., 2012. Chaotic dynamics in multidimensional transition states. Journal of Chemical Physics, 137, 214310.
Abstract: The crossing of a transition state in a multidimensional reactive system is mediated by invariantgeometric objects in phase space: An invariant hyper-sphere that represents the transition stateitself and invariant hyper-cylinders that channel the system towards and away from the transitionstate. The existence of these structures can only be guaranteed if the invariant hyper-sphere isnormally hyperbolic, i.e., the dynamics within the transition state is not too strongly chaotic. We study thedynamics within thetransition state for the hydrogen exchangereaction in three degrees of freedom. As the energy increases, the dynamics within the transition statebecomes increasingly chaotic. We find that the transition state first looses and then, surprisingly,regains its normal hyperbolicity. The important phase space structures of transition state theory will, therefore,exist at most energies above the threshold.
Description: This article was published in the Journal of Chemical Physics [© American Institute of Physics] and the definitive version is also available at: http://dx.doi.org/10.1063/1.4769197
Sponsor: The first author is supported by Qassim University and the Ministry of Higher Education of Saudi Arabia. The research leading to these results has received funding from 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: 10.1063/1.4769197
URI: https://dspace.lboro.ac.uk/2134/15796
Publisher Link: http://dx.doi.org/10.1063/1.4769197
ISSN: 0021-9606
Appears in Collections:Published Articles (Maths)

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