Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 6, Issue 20, Pages 4123-4128Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.5b01930
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Funding
- National Science Foundation [CHE-1223754]
- Office of Naval Research [N00014-01-1-0769]
- Leverhulme Trust
- Engineering and Physical Sciences Research Council [EP/K000489/1]
- Engineering and Physical Sciences Research Council [EP/K000489/1] Funding Source: researchfish
- EPSRC [EP/K000489/1] Funding Source: UKRI
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We re-examine the prototypical roaming reaction hydrogen atom roaming in formaldehyde decomposition from a phase space perspective. Specifically, we address the question why do trajectories roam, rather than dissociate through the radical channel? We describe and compute the phase space structures that define and control all possible reactive events for this reaction, as well as provide a dynamically exact description of the roaming region in phase space. Using these phase space constructs, we show that in the roaming region, there is an unstable periodic orbit whose stable and unstable manifolds define a conduit that both encompasses all roaming trajectories exiting the formaldehyde well and shepherds them toward the H-2 center dot center dot center dot CO well.
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