arXiv subjects

Y. Geng

Publications and source records attributed to Y. Geng.

2 recordsLinked to original sources

arXiv2021

The bifurcations of the critical points and the role of the depth in a symmetric Caldera potential energy surface

In this work, we continue the study of the bifurcations of the critical points in a symmetric Caldera potential energy surface. In particular, we study the influence of the depth of the potential on the trajectory behavior before and after the bifurcations of the critical points. We observe two different types of trajectory behavior: dynamical matching and the non-existence of dynamical matching. Dynamical matching is a phenomenon that limits the way in which a trajectory can exit the Caldera based solely on how it enters the Caldera. Furthermore, we discuss two different types of symmetric Caldera potential energy surface and the transition from the one type to the other through the bifurcations of the critical points.

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arXiv2021

The Influence of a Pitchfork Bifurcation of the Critical Points of a Symmetric Caldera Potential Energy Surface on Dynamical Matching

Many organic chemical reactions are governed by potential energy surfaces that have a region with the topographical features of a caldera. If the caldera has a symmetry then trajectories transiting the caldera region are observed to exhibit a phenomenon that is referred to as dynamical matching. Dynamical matching is a constraint that restricts the way in which a trajectory can exit the caldera based solely on how it enters the caldera. In this paper we show that bifurcations of the critical points of the caldera potential energy surface can destroy dynamical matching even when the symmetry of the caldera is not affected by the bifurcation.

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