期刊
JOURNAL OF CHEMICAL PHYSICS
卷 137, 期 21, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4769197
关键词
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资金
- Qassim University
- Ministry of Higher Education of Saudi Arabia
- People Programme (Marie Curie Actions) of the European Union's Seventh Framework Programme FP7 under REA [294974]
The crossing of a transition state in a multidimensional reactive system is mediated by invariant geometric objects in phase space: An invariant hyper-sphere that represents the transition state itself and invariant hyper-cylinders that channel the system towards and away from the transition state. The existence of these structures can only be guaranteed if the invariant hyper-sphere is normally hyperbolic, i.e., the dynamics within the transition state is not too strongly chaotic. We study the dynamics within the transition state for the hydrogen exchange reaction in three degrees of freedom. As the energy increases, the dynamics within the transition state becomes 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. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4769197]
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