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arXiv · 1111.2241

A saddle in a corner - a model of collinear triatomic chemical reactions

L. Lerman·V. Rom-Kedar
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Abstract

A geometrical model which captures the main ingredients governing atom-diatom collinear chemical reactions is proposed. This model is neither near-integrable nor hyperbolic, yet it is amenable to analysis using a combination of the recently developed tools for studying systems with steep potentials and the study of the phase space structure near a center-saddle equilibrium. The nontrivial dependence of the reaction rates on parameters, initial conditions and energy is thus qualitatively explained. Conditions under which the phase space transition state theory assumptions are satisfied and conditions under which these fail are derived.

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L. Lerman, V. Rom-Kedar. 2011-11-08. A saddle in a corner - a model of collinear triatomic chemical reactions. https://doi.org/10.1137/110833890

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