Roaming at Constant Kinetic Energy: Chesnavich’s Model and the Hamiltonian Isokinetic Thermostat
- Авторы: Krajňák V.1, Ezra G.2, Wiggins S.1
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Учреждения:
- School of Mathematics
- Department of Chemistry and Chemical Biology, Baker Laboratory
- Выпуск: Том 24, № 6 (2019)
- Страницы: 615-627
- Раздел: Article
- URL: https://journals.rcsi.science/1560-3547/article/view/219396
- DOI: https://doi.org/10.1134/S1560354719060030
- ID: 219396
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Аннотация
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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Vladimír Krajňák
School of Mathematics
Автор, ответственный за переписку.
Email: v.krajnak@bristol.ac.uk
Великобритания, Bristol, BS8 1TW
Gregory Ezra
Department of Chemistry and Chemical Biology, Baker Laboratory
Автор, ответственный за переписку.
Email: gse1@cornell.edu
США, Ithaca, NY, 14853
Stephen Wiggins
School of Mathematics
Автор, ответственный за переписку.
Email: s.wiggins@bristol.ac.uk
Великобритания, Bristol, BS8 1TW