Morse bifurcations of transition states in bimolecular reactions

DOI10.1088/0951-7715/28/12/4303zbMATH Open1358.37124arXiv1501.00266OpenAlexW3098913447MaRDI QIDQ3467017FDOQ3467017

Authors: D. C. Strub, Robert S. MacKay 

Publication date: 26 January 2016

Published in: Nonlinearity (Search for Journal in Brave)

Abstract: The transition states and dividing surfaces used to find rate constants for bimolecular reactions are shown to undergo qualitative changes, known as Morse bifurcations, and to exist for a large range of energies, not just immediately above the critical energy for first connection between reactants and products. Specifically, we consider capture between two molecules and the associated transition states for the case of non-zero angular momentum and general attitudes. The capture between an atom and a diatom, and then a general molecule are presented, providing concrete examples of Morse bifurcations of transition states and dividing surfaces. The reduction of the $n$-body systems representing the reactions is discussed and reviewed with comments on the difficulties associated with choosing appropriate charts and the global geometry of the reduced spaces.

Full work available at URL: https://arxiv.org/abs/1501.00266

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zbMATH Keywords

bimolecular reactionstransition state theorydividing surfacescollision theoriesMorse bifurcations

Mathematics Subject Classification ID

Dynamical systems in biology (37N25) Bifurcation problems for finite-dimensional Hamiltonian and Lagrangian systems (37J20) (n)-body problems (70F10)

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• The role of normally hyperbolic invariant manifolds (NHIMS) in the context of the phase space setting for chemical reaction dynamics
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