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

作者：Mauguiere Frederic A L; Collins Peter; Ezra Gregory S; Farantos Stavros C; Wiggins Stephen^*

来源：Chemical Physics Letters, 2014, 592: 282-287.

DOI：10.1016/j.cplett.2013.12.051

We provide a dynamical interpretation of the recently identified %26apos;roaming%26apos; 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.

• 出版日期2014-1-30