Multiple transition states and roaming in ion-molecule reactions: A phase space perspective

Frederic A. L. Mauguiere; Peter Collins; Gregory S. Ezra; Stavros C. Farantos; Stephen Wiggins

doi:10.1016/j.cplett.2013.12.051

Multiple transition states and roaming in ion-molecule reactions: A phase space perspective

Frederic A. L. Mauguiere
, Peter Collins
, Gregory S. Ezra
, Stavros C. Farantos
, Stephen Wiggins^*

^*Corresponding author for this work

Research output: Contribution to journal › Article (Academic Journal) › peer-review

47 Citations (Scopus)

Abstract

We provide a dynamical interpretation of the recently identified 'roaming' mechanism for molecular dissociation reactions in terms of geometrical structures in phase space. These are NHIMs (Normally Hyperbolic Invariant Manifolds) and their stable/unstable manifolds that define transition states for ion-molecule association or dissociation reactions. The associated dividing surfaces rigorously define a roaming region of phase space, in which both reactive and non reactive trajectories can be trapped for arbitrarily long times. (C) 2013 The Authors. Published by Elsevier B.V. All rights reserved.

Original language	English
Pages (from-to)	282-287
Number of pages	6
Journal	Chemical Physics Letters
Volume	592
DOIs	https://doi.org/10.1016/j.cplett.2013.12.051
Publication status	Published - 30 Jan 2014

Bibliographical note

20 pages, 6 figures

Keywords

physics.chem-ph
cond-mat.stat-mech
math.DS
nlin.CD

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10.1016/j.cplett.2013.12.051

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Non-Statistically, Selectivity and Phase Space Structure in Organic Reactions
Wiggins, S. R. (Principal Investigator)
1/01/13 → 1/01/16
Project: Research

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title = "Multiple transition states and roaming in ion-molecule reactions: A phase space perspective",

abstract = "We provide a dynamical interpretation of the recently identified 'roaming' mechanism for molecular dissociation reactions in terms of geometrical structures in phase space. These are NHIMs (Normally Hyperbolic Invariant Manifolds) and their stable/unstable manifolds that define transition states for ion-molecule association or dissociation reactions. The associated dividing surfaces rigorously define a roaming region of phase space, in which both reactive and non reactive trajectories can be trapped for arbitrarily long times. (C) 2013 The Authors. Published by Elsevier B.V. All rights reserved.",

keywords = "physics.chem-ph, cond-mat.stat-mech, math.DS, nlin.CD",

author = "Mauguiere, \{Frederic A. L.\} and Peter Collins and Ezra, \{Gregory S.\} and Farantos, \{Stavros C.\} and Stephen Wiggins",

note = "20 pages, 6 figures",

year = "2014",

month = jan,

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doi = "10.1016/j.cplett.2013.12.051",

language = "English",

volume = "592",

pages = "282--287",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier B.V.",

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TY - JOUR

T1 - Multiple transition states and roaming in ion-molecule reactions

T2 - A phase space perspective

AU - Mauguiere, Frederic A. L.

AU - Collins, Peter

AU - Ezra, Gregory S.

AU - Farantos, Stavros C.

AU - Wiggins, Stephen

N1 - 20 pages, 6 figures

PY - 2014/1/30

Y1 - 2014/1/30

N2 - We provide a dynamical interpretation of the recently identified 'roaming' mechanism for molecular dissociation reactions in terms of geometrical structures in phase space. These are NHIMs (Normally Hyperbolic Invariant Manifolds) and their stable/unstable manifolds that define transition states for ion-molecule association or dissociation reactions. The associated dividing surfaces rigorously define a roaming region of phase space, in which both reactive and non reactive trajectories can be trapped for arbitrarily long times. (C) 2013 The Authors. Published by Elsevier B.V. All rights reserved.

AB - We provide a dynamical interpretation of the recently identified 'roaming' mechanism for molecular dissociation reactions in terms of geometrical structures in phase space. These are NHIMs (Normally Hyperbolic Invariant Manifolds) and their stable/unstable manifolds that define transition states for ion-molecule association or dissociation reactions. The associated dividing surfaces rigorously define a roaming region of phase space, in which both reactive and non reactive trajectories can be trapped for arbitrarily long times. (C) 2013 The Authors. Published by Elsevier B.V. All rights reserved.

KW - physics.chem-ph

KW - cond-mat.stat-mech

KW - math.DS

KW - nlin.CD

U2 - 10.1016/j.cplett.2013.12.051

DO - 10.1016/j.cplett.2013.12.051

M3 - Article (Academic Journal)

SN - 0009-2614

VL - 592

SP - 282

EP - 287

JO - Chemical Physics Letters

JF - Chemical Physics Letters

ER -

Multiple transition states and roaming in ion-molecule reactions: A phase space perspective

Abstract

Bibliographical note

Keywords

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Projects

Non-Statistically, Selectivity and Phase Space Structure in Organic Reactions

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