Exploring isomerization dynamics on a potential energy surface with an index-2 saddle using Lagrangian descriptors

DOI10.1016/J.CNSNS.2020.105331MaRDI QIDQ2208129zbMATH OpenOpenAlexFDO

Authors Víctor J. García-Garrido, Makrina Agaoglou, Stephen Wiggins

Publication date 23 October 2020

Published in Communications in Nonlinear Science and Numerical Simulation (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/2001.11049

zbMATH Keywords

chemical reaction dynamicsindex-2 saddlesLagrangian descriptorsphase space structure

Mathematics Subject Classification ID

Computational methods for invariant manifolds of dynamical systems (37M21) Generalized coordinates; event, impulse-energy, configuration, state, or phase space for problems in mechanics (70G10)

Abstract: 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 system and breaking the symmetry of the problem have on the geometrical template of phase space structures that characterizes reaction. To achieve this goal we apply the method of Lagrangian descriptors, a technique with the capability of unveiling the key invariant manifolds that determine transport processes in nonlinear dynamical systems. This approach reveals with extraordinary detail the intricate geometry of the isomerization routes interconnecting the different potential wells, and provides us with valuable information to distinguish between initial conditions that undergo sequential and concerted isomerization.

Recommendations

• From Poincaré maps to Lagrangian descriptors: the case of the valley ridge inflection point potential
• Revealing roaming on the double Morse potential energy surface with Lagrangian descriptors
• Finding NHIM: identifying high dimensional phase space structures in reaction dynamics using Lagrangian descriptors
• Detection of dynamical matching in a Caldera Hamiltonian system using Lagrangian descriptors
• Phase-space geometry and reaction dynamics near index 2 saddles

Cites work

• A Theoretical Framework for Lagrangian Descriptors
• An introduction to Lagrangian mechanics.
• Detection of Periodic Orbits in Hamiltonian Systems Using Lagrangian Descriptors
• Finding NHIM: identifying high dimensional phase space structures in reaction dynamics using Lagrangian descriptors
• Geometry and dynamics of stable and unstable cylinders in Hamiltonian systems
• Invariant manifolds for a class of parabolic points
• Lagrangian descriptors: a method for revealing phase space structures of general time dependent dynamical systems
• Motion in an asymmetric double well
• Normal modes for nonlinear Hamiltonian systems
• Periodic orbits near an equilibrium and a theorem by Alan Weinstein
• Periodic Solutions of Hamiltonian Systems: A Survey
• Phase-space geometry and reaction dynamics near index 2 saddles
• Stable curves asymptotic to a degenerate fixed point
• Stable manifolds associated to fixed points with linear part equal to identity.
• The role of normally hyperbolic invariant manifolds (NHIMS) in the context of the phase space setting for chemical reaction dynamics
• Tilting and squeezing: phase space geometry of Hamiltonian saddle-node bifurcation and its influence on chemical reaction dynamics

Cited in

(14)

• Differentiable invariant manifolds of nilpotent parabolic points
• Transport and roaming on the double van der Waals potential energy surface
• Second-order saddle dynamics in isomerization reaction
• From Poincaré maps to Lagrangian descriptors: the case of the valley ridge inflection point potential
• Classical and quantum dynamical manifestations of index-\(2\) saddles: concerted versus sequential reaction mechanisms
• Bifurcation study on a degenerate double van der Waals cirque potential energy surface using Lagrangian descriptors
• Lagrangian descriptors and the action integral of classical mechanics
• Revealing roaming on the double Morse potential energy surface with Lagrangian descriptors
• scientific article; zbMATH DE number 5877442 (Why is no real title available?)
• Transition criteria and phase space structures in a three degree of freedom system with dissipation
• Influence of low frequency modes on dynamical concertedness in double proton transfer dynamics
• Phase space reaction dynamics associated with an index-2 saddle point for time-dependent Hamiltonian systems
• Lagrangian descriptors with uncertainty
• Vibrational isotope effect by the low rank perturbation method. Case study: out-of-plane vibrations of benzene (H,D)-isotopomers

This page was built for publication: Exploring isomerization dynamics on a potential energy surface with an index-2 saddle using Lagrangian descriptors

Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q2208129)