期刊
CHEMICAL PHYSICS LETTERS
卷 743, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.cplett.2020.137199
关键词
Caldera potential energy surface; Dynamical matching; Unstable periodic orbits; Heteroclinic trajectories
资金
- EPSRC [EP/P021123/1]
- Office of Naval Research Grant [N00014-01-1-0769]
- EPSRC [EP/P021123/1] Funding Source: UKRI
Dynamical matching occurs in a variety of important organic chemical reactions. It is observed to be a result of a potential energy surface (PES) having specific geometric features. In particular, a region of relative flatness where entrance and exit to this region is controlled by index-one saddles. Examples of potential energy surfaces having these features are the so-called caldera potential energy surfaces. We develop a predictive level of understanding of the phenomenon of dynamical matching in a caldera potential energy surface. We show that the phase space structure that governs dynamical matching is a particular type of heteroclinic trajectory which gives rise to trapping of trajectories in the central region of the caldera PES. When the heteroclinic trajectory is broken, as a result of parameter variations, then dynamical matching occurs.
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