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Influence of mass and potential energy surface geometry on roaming in Chesnavich’s CH4+ model

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Original languageEnglish
Article number094109
JournalJournal of Chemical Physics
Volume149
Issue number9
DOIs
DateAccepted/In press - 1 Aug 2018
DatePublished (current) - 7 Sep 2018

Abstract

Chesnavich’s model Hamiltonian for the reaction CH4+→ CH3+ + H is known to exhibit a range of interesting dynamical phenomena including roaming. The model system consists of two parts: a rigid, symmetric top representing the CH3+ ion and a free H atom. We study roaming in this model with focus on the evolution of geometrical features of the invariant manifolds in phase space that govern roaming under variations of the mass of the free atom m and a parameter a that couples radial and angular motion. In addition, we establish an upper bound on the prominence of roaming in Chesnavich’s model. The bound highlights the intricacy of roaming as a type of dynamics on the verge between isomerisation and nonreactivity as it relies on generous access to the potential wells to allow reactions as well as a prominent area of high potential that aids sufficient transfer of energy between the degrees of freedom to prevent isomerisation.

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  • Full-text PDF (accepted author manuscript)

    Rights statement: This is the accepted author manuscript (AAM). The final published version (version of record) is available online via AIP at https://doi.org/10.1063/1.5044532 . Please refer to any applicable terms of use of the publisher.

    Accepted author manuscript, 2 MB, PDF-document

    Licence: Other

  • Full-text PDF (final published version)

    Rights statement: This is the final published version of the article (version of record). It first appeared online via AIP at https://doi.org/10.1063/1.5044532 . Please refer to any applicable terms of use of the publisher.

    Final published version, 7 MB, PDF-document

    Embargo ends: 7/09/19

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    Licence: CC BY

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