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

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.

arXiv commentarXiv admin note: text overlap with arXiv:1909.05551

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Cited by in corpus (6)

• Phase Space Analysis of the Dynamics on a Potential Energy Surface with an Entrance Channel and Two Potential Wells
• Lagrangian Descriptors and the Action Integral of Classical Mechanics
• Using Lagrangian descriptors to uncover invariant structures in Chesnavich's Isokinetic Model with application to roaming
• Transport and roaming on the Double van der Waals Potential Energy Surface
• On ergodicity for multi-dimensional harmonic oscillator systems with Nose-Hoover type thermostat
• Roaming in acetaldehyde