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Roaming at Constant Kinetic Energy: Chesnavich’s Model and the Hamiltonian Isokinetic Thermostat

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Abstract

We consider the roaming mechanism for chemical reactions under the nonholonomic constraint of constant kinetic energy. Our study is carried out in the context of the Hamiltonian isokinetic thermostat applied to Chesnavich’s model for an ion-molecule reaction. Through an analysis of phase space structures we show that imposing the nonholonomic constraint does not prevent the system from exhibiting roaming dynamics, and that the origin of the roaming mechanism turns out to be analogous to that found in the previously studied Hamiltonian case.

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Funding

We acknowledge the support of EPSRC Grant no. EP/P021123/1 and Office of Naval Research (Grant No. N00014-01-1-0769).

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Authors and Affiliations

  1. School of Mathematics, University of Bristol, Bristol, BS8 1TW, UK

    Vladimír Krajňák & Stephen Wiggins

  2. Department of Chemistry and Chemical Biology, Baker Laboratory, Cornell University Ithaca, Ithaca, NY, 14853, USA

    Gregory S. Ezra

Authors
  1. Vladimír Krajňák
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  2. Gregory S. Ezra
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  3. Stephen Wiggins
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Correspondence to Vladimír Krajňák, Gregory S. Ezra or Stephen Wiggins.

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Krajňák, V., Ezra, G.S. & Wiggins, S. Roaming at Constant Kinetic Energy: Chesnavich’s Model and the Hamiltonian Isokinetic Thermostat. Regul. Chaot. Dyn. 24, 615–627 (2019). https://doi.org/10.1134/S1560354719060030

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  • DOI: https://doi.org/10.1134/S1560354719060030

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