Hamiltonian pitchfork bifurcation in transition across index-1 saddles

DOI10.1016/J.CNSNS.2021.105949MaRDI QIDQ2246941zbMATH OpenOpenAlexWikidataFDO

Authors Wenyang Lyu, Shibabrat Naik, Stephen Wiggins

Publication date 16 November 2021

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

Full work available at URL https://arxiv.org/abs/2102.10933

zbMATH Keywords

gap times of transitionsHamiltonian pitchfork bifurcationnormally hyperbolic invariant manifoldphase spacepotential energy surfacestable/unstable manifold

Mathematics Subject Classification ID

Bifurcation problems for finite-dimensional Hamiltonian and Lagrangian systems (37J20) Computational methods for bifurcation problems in dynamical systems (37M20) Numerical bifurcation problems (65P30) Symmetries and conservation laws, reverse symmetries, invariant manifolds and their bifurcations, reduction for problems in Hamiltonian and Lagrangian mechanics (70H33)

Abstract: We study the effect of changes in the parameters of a two-dimensional potential energy surface on the phase space structures relevant for chemical reaction dynamics. The changes in the potential energy are representative of chemical reactions such as isomerization between two structural conformations or dissociation of a molecule with an intermediate. We present a two degrees of freedom quartic Hamiltonian that shows pitchfork bifurcation when the parameters are varied and we derive the bifurcation criteria relating the parameters. Next, we describe the phase space structures - unstable periodic orbits and their associated invariant manifolds, and phase space dividing surfaces - for the systems that can show trajectories undergo reaction defined as crossing of a potential energy barrier. Finally, we quantify the reaction dynamics for these systems by obtaining the directional flux and gap time distribution to illustrate the dependence on total energy and the coupling strength between the two degrees of freedom.

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Cited in

(7)

• The time evolution of the trajectories after the selectivity in a symmetric potential energy surface with a post-transition-state bifurcation
• The role of depth and flatness of a potential energy surface in chemical reaction dynamics
• Morse bifurcations of transition states in bimolecular reactions
• Bifurcation of dividing surfaces constructed from a pitchfork bifurcation of periodic orbits in a symmetric potential energy surface with a post-transition-state bifurcation
• Bifurcation of dividing surfaces constructed from period-doubling bifurcations of periodic orbits in a caldera potential energy surface
• Tilting and squeezing: phase space geometry of Hamiltonian saddle-node bifurcation and its influence on chemical reaction dynamics
• Bifurcations of transition states: Morse bifurcations

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