Dynamics on the double morse potential: a paradigm for roaming reactions with no saddle points

Carpenter, Barry K. ORCID: https://orcid.org/0000-0002-5470-0278, Ezra, Gregory S., Farantos, Stavros C., Kramer, Zeb C. and Wiggins, Stephen 2018. Dynamics on the double morse potential: a paradigm for roaming reactions with no saddle points. Regular and Chaotic Dynamics 23 (1) , pp. 60-79. 10.1134/S1560354718010069

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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.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Advanced Research Computing @ Cardiff (ARCCA) Chemistry
ISSN:	1560-3547
Date of First Compliant Deposit:	4 April 2018
Date of Acceptance:	5 February 2018
Last Modified:	20 Nov 2024 18:06
URI:	https://orca.cardiff.ac.uk/id/eprint/110486

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