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

Vladimír Krajňák; Gregory S. Ezra; Stephen Wiggins

doi:10.1134/S1560354719060030

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

Vladimír Krajňák, Gregory S. Ezra, Stephen Wiggins

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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.

Original language	English
Pages (from-to)	615-627
Number of pages	13
Journal	Regular and Chaotic Dynamics
Volume	24
Issue number	6
DOIs	https://doi.org/10.1134/S1560354719060030
Publication status	Published - 10 Dec 2019

Keywords

nonholonomic constraint
phase space structures
invariant manifolds
chemical reaction
roaming

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This is the author accepted manuscript (AAM). The final published version (version of record) is available online via MAIK Nauka/Interperiodica (МАИК Наука/Интерпериодика) at https://link.springer.com/article/10.1134/S1560354719060030#Abs1 . Please refer to any applicable terms of use of the publisher.
Accepted author manuscript, 2.42 MB

https://arxiv.org/pdf/1909.05551

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title = "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. ",

keywords = "nonholonomic constraint, phase space structures, invariant manifolds, chemical reaction, roaming",

author = "Vladim{\'i}r Kraj{\v n}{\'a}k and Ezra, {Gregory S.} and Stephen Wiggins",

year = "2019",

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doi = "10.1134/S1560354719060030",

language = "English",

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T1 - Roaming at Constant Kinetic Energy

T2 - Chesnavich's Model and the Hamiltonian Isokinetic Thermostat

AU - Krajňák, Vladimír

AU - Ezra, Gregory S.

AU - Wiggins, Stephen

PY - 2019/12/10

Y1 - 2019/12/10

N2 - 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.

AB - 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.

KW - nonholonomic constraint

KW - phase space structures

KW - invariant manifolds

KW - chemical reaction

KW - roaming

U2 - 10.1134/S1560354719060030

DO - 10.1134/S1560354719060030

M3 - Article (Academic Journal)

SN - 1560-3547

VL - 24

SP - 615

EP - 627

JO - Regular and Chaotic Dynamics

JF - Regular and Chaotic Dynamics

IS - 6

ER -

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

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