This article is cited in 8 papers

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

Barry K. Carpenter^a, Gregory S. Ezra^b, Stavros C. Farantos^c, Zeb C. Kramer^d, Stephen Wiggins<sup>e

a</sup> School of Chemistry, Cardiff University, Cardiff, CF10 3AT, United Kingdom
^b Department of Chemistry and Chemical Biology, Cornell University, Ithaca, NY 14853-1301, United States
^c Institute of Electronic Structure and Laser, Foundation for Research and Technology–Hellas, and Department of Chemistry, University of Crete, Iraklion, 711 10, Greece
^d Department of Chemistry and Biochemistry, La Salle University, 1900 West Olney Avenue, Philadelphia, PA 19141, United States
^e School of Mathematics, University of Bristol, Bristol, BS8 1TW, United Kingdom

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: Double Morse potential, phase space structure, dynamics, periodic orbit, roaming.

MSC: 37Axx, 37Jxx, 37Nxx, 37N20

Received: 19.09.2017
Accepted: 15.12.2017

Language: English

DOI: 10.1134/S1560354718010069

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