The role of depth and flatness of a potential energy surface in chemical reaction dynamics

DOI10.1134/S1560354720050044zbMath1465.37070arXiv2003.14163MaRDI QIDQ2220892

Wenyang Lyu, Shibabrat Naik, Stephen Wiggins

Publication date: 25 January 2021

Published in: Regular and Chaotic Dynamics (Search for Journal in Brave)

Full work available at URL: https://arxiv.org/abs/2003.14163

zbMATH Keywords

saddle-node bifurcationHamiltonian vector fieldchemical reactionMonte Carlo simulationdepthflatnesspotential energy surfaceBorn-Oppenheimer approximationnormally hyperbolic invariant manifolddegree of freedomreaction probabilityunstable periodic orbitgap timerecurrence theoremdividing surfacebottleneck widthdirectional flux

Mathematics Subject Classification ID

Classical flows, reactions, etc. in chemistry (92E20) Bifurcation problems for finite-dimensional Hamiltonian and Lagrangian systems (37J20) Normal forms for dynamical systems (37G05) Chemically reacting flows (80A32) Relations of finite-dimensional Hamiltonian and Lagrangian systems with topology, geometry and differential geometry (symplectic geometry, Poisson geometry, etc.) (37J39) Applications of differential geometry to chemistry (53Z15)

Related Items (3)

The influence of a parameter that controls the asymmetry of a potential energy surface with an entrance channel and two potential wells ⋮ Hamiltonian pitchfork bifurcation in transition across index-1 saddles ⋮ Transition criteria and phase space structures in a three degree of freedom system with dissipation

Uses Software

• UPOsHam

Cites Work

• Geometry of escaping dynamics in nonlinear ship motion
• The role of normally hyperbolic invariant manifolds (NHIMS) in the context of the phase space setting for chemical reaction dynamics
• The geometry of reaction dynamics
• Direct construction of a dividing surface of minimal flux for multi-degree-of-freedom systems that cannot be recrossed
• Tilting and Squeezing: Phase Space Geometry of Hamiltonian Saddle-Node Bifurcation and its Influence on Chemical Reaction Dynamics
• A formula to compute the microcanonical volume of reactive initial conditions in transition state theory

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