Related papers: The Phase Space Mechanism for Selectivity in a Sym…
Chemical selectivity, as quantified by a branching ratio, is a phenomenon relevant for many organic chemical reactions. It may be exhibited on a potential energy surface that features a valley-ridge inflection point in the region between…
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…
In this paper we demonstrate that valley-ridge inflection (VRI) points of a potential energy surface (PES) have a dynamical influence on the fate of trajectories of the underlying Hamiltonian system. These points have attracted the…
In this paper we unveil the geometrical template of phase space structures that governs transport in a Hamiltonian system described by a potential energy surface with an entrance/exit channel and two wells separated by an index-1 saddle.…
We study phase space transport in a 2D caldera potential energy surface (PES) using techniques from nonlinear dynamics. The caldera PES is characterized by a flat region or shallow minimum at its center surrounded by potential walls and…
The goal of this paper is to apply the method of Lagrangian descriptors to reveal the phase space mechanism by which a Caldera-type potential energy surface (PES) exhibits the dynamical matching phenomenon. Using this technique, we can…
In this article we present the influence of a Hamiltonian saddle-node bifurcation on the high-dimensional phase space structures that mediate reaction dynamics. To achieve this goal, we identify the phase space invariant manifolds using…
Selectivity is an important phenomenon in chemical reaction dynamics. This can be quantified by the branching ratio of the trajectories that visit one or the other wells to the total number of trajectories in a system with a potential with…
In this article, we review the analytical and numerical approaches for computing the phase space structures in two degrees-of-freedom Hamiltonian systems that arise in chemical reactions. In particular, these phase space structures are the…
The idea of a Potential Energy Surface (PES) forms the basis of almost all accounts of the mechanisms of chemical reactions, and much of theoretical molecular spectroscopy. It is assumed that, in principle, the PES can be calculated by…
The potential energy surface (PES) of dissociative adsorption of H_2 on Pd(100) is investigated using density functional theory and the full-potential linear augmented plane wave (FP-LAPW) method. Several dissociation pathways are…
In this paper we demonstrate the capability of the method of Lagrangian descriptors to unveil the phase space structures that characterize transport in high-dimensional symplectic maps. In order to illustrate its use, we apply it to a…
In this paper, we propose a selective sampling procedure to preferentially evaluate a potential energy surface (PES) in a part of the configuration space governing a physical property of interest. The proposed sampling procedure is based on…
Potential energy landscape (PEL) is essential to determine phase stability, reaction path, and other important physical as well as chemical properties. Whereas given PEL can reasonably determine the properties in thermodynamically…
In this paper we explore the phase space structures governing isomerization dynamics on a potential energy surface with four wells and an index-2 saddle. For this model, we analyze the influence that coupling both degrees of freedom of the…
In this paper we apply the method of Lagrangian descriptors to explore the geometrical structures in phase space that govern the dynamics of dissipative systems. We demonstrate through many classical examples taken from the nonlinear…
We used for the first time the method of periodic orbit dividing surfaces in a non-integrable Hamiltonian system with three degrees of freedom. We have studied the structure of these four dimensional objects in the five dimensional phase…
In this work, we analyze the evolution of the phase-space structures of KCN molecular system as a function of the vibrational energy using Lagrangian descriptors. For low energies, the motion is mostly regular around the absolute minimum of…
We critically analyze the possibility of finding signatures of a phase transition by looking exclusively at static quantities of statistical systems, like e.g., the topology of potential energy sub-manifolds (PES). This topological…
In this paper we study an asymmetric valley-ridge inflection point (VRI) potential, whose energy surface (PES) features two sequential index-1 saddles (the upper and the lower), with one saddle having higher energy than the other and two…