Identifying reactive trajectories using a moving transition state

Abstract

A time-dependent no-recrossing dividing surface is shown to lead to a new criterion for identifying reactive trajectories well before they are evolved to infinite time. Numerical dynamics simulations of a dissipative anharmonic two-dimensional system confirm the efficiency of this approach. The results are compared to the standard fixed transition state dividing surface that is well-known to suffer from recrossings and therefore requires trajectories to be evolved over a long time interval before they can reliably be classified as reactive or non-reactive. The moving dividing surface can be used to identify reactive trajectories in harmonic or moderately anharmonic systems with considerably lower numerical effort or even without any simulation at all.

References in corpus (2)

• The Transition State in a Noisy Environment
• Stochastic Transition States: Reaction Geometry amidst Noise

Cited by in corpus (9)

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• Reaction rate calculation with time-dependent invariant manifolds
• Transition State Theory for dissipative systems without a dividing surface
• Neural network approach for the dynamics on the normally hyperbolic invariant manifold of periodically driven systems
• Identifying Reaction Pathways in Phase Space via Asymptotic Trajectories
• Dynamics and bifurcations on the normally hyperbolic invariant manifold of a periodically driven system with rank-1 saddle