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arXiv · 1709.06973

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.

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Barry K. Carpenter, Gregory S. Ezra, Stavros C. Farantos, Zeb C. Kramer, Stephen Wiggins. 2017-09-20. Dynamics on the Double Morse Potential: A Paradigm for Roaming Reactions with no Saddle Points. https://doi.org/10.1134/s1560354718010069

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