Dynamics on the Double Morse Potential: A Paradigm for Roaming Reactions with no Saddle Points

Barry K. Carpenter; Gregory S. Ezra; Stavros C. Farantos; Zeb C. Kramer; Stephen Wiggins

doi:10.1134/S1560354718010069

Dynamics on the Double Morse Potential: A Paradigm for Roaming Reactions with no Saddle Points

Barry K. Carpenter, Gregory S. Ezra, Stavros C. Farantos, Zeb C. Kramer, Stephen Wiggins

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Abstract

In this paper we analyze a two degree of freedom Hamiltonian system constructed from two planar Morse potentials. The resulting potential energy surface has two potential wells surrounded by an unbounded flat region containing no critical points. In addition, the model has an index one saddle between the potential wells. We study the dynamical mechanisms underlying transport between the two potential wells, with emphasis on the role of the flat region surrounding the wells. The model allows us to probe many of the features of the roaming mechanism whose reaction dynamics are of current interest in the chemistry community.

Original language	English
Pages (from-to)	60–79
Number of pages	20
Journal	Regular and Chaotic Dynamics
Volume	23
Issue number	1
Early online date	5 Feb 2018
DOIs	https://doi.org/10.1134/S1560354718010069
Publication status	Published - 2018

Bibliographical note

Cover issue date: January 2018

Keywords

physics.chem-ph
math.DS
nlin.CD

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10.1134/S1560354718010069

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This is the accepted author manuscript (AAM). The final published version (version of record) is available online via Springer Link at https://doi.org/10.1134/S1560354718010069 . Please refer to any applicable terms of use of the publisher.
Accepted author manuscript, 1.16 MBLicence: Other

https://arxiv.org/abs/1709.06973

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title = "Dynamics on the Double Morse Potential: A Paradigm for Roaming Reactions with no Saddle Points",

abstract = " In this paper we analyze a two degree of freedom Hamiltonian system constructed from two planar Morse potentials. The resulting potential energy surface has two potential wells surrounded by an unbounded flat region containing no critical points. In addition, the model has an index one saddle between the potential wells. We study the dynamical mechanisms underlying transport between the two potential wells, with emphasis on the role of the flat region surrounding the wells. The model allows us to probe many of the features of the roaming mechanism whose reaction dynamics are of current interest in the chemistry community. ",

keywords = "physics.chem-ph, math.DS, nlin.CD",

author = "Carpenter, {Barry K.} and Ezra, {Gregory S.} and Farantos, {Stavros C.} and Kramer, {Zeb C.} and Stephen Wiggins",

note = "Cover issue date: January 2018",

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language = "English",

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pages = "60–79",

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T1 - Dynamics on the Double Morse Potential

T2 - A Paradigm for Roaming Reactions with no Saddle Points

AU - Carpenter, Barry K.

AU - Ezra, Gregory S.

AU - Farantos, Stavros C.

AU - Kramer, Zeb C.

AU - Wiggins, Stephen

N1 - Cover issue date: January 2018

PY - 2018

Y1 - 2018

N2 - In this paper we analyze a two degree of freedom Hamiltonian system constructed from two planar Morse potentials. The resulting potential energy surface has two potential wells surrounded by an unbounded flat region containing no critical points. In addition, the model has an index one saddle between the potential wells. We study the dynamical mechanisms underlying transport between the two potential wells, with emphasis on the role of the flat region surrounding the wells. The model allows us to probe many of the features of the roaming mechanism whose reaction dynamics are of current interest in the chemistry community.

AB - In this paper we analyze a two degree of freedom Hamiltonian system constructed from two planar Morse potentials. The resulting potential energy surface has two potential wells surrounded by an unbounded flat region containing no critical points. In addition, the model has an index one saddle between the potential wells. We study the dynamical mechanisms underlying transport between the two potential wells, with emphasis on the role of the flat region surrounding the wells. The model allows us to probe many of the features of the roaming mechanism whose reaction dynamics are of current interest in the chemistry community.

KW - physics.chem-ph

KW - math.DS

KW - nlin.CD

UR - https://arxiv.org/abs/1709.06973

U2 - 10.1134/S1560354718010069

DO - 10.1134/S1560354718010069

M3 - Article (Academic Journal)

SN - 1560-3547

VL - 23

SP - 60

EP - 79

JO - Regular and Chaotic Dynamics

JF - Regular and Chaotic Dynamics

IS - 1

ER -

Dynamics on the Double Morse Potential: A Paradigm for Roaming Reactions with no Saddle Points

Abstract

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