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Updated: Jul 27, 2026

Spatial Separation of Molecular Conformers and Clusters
Published on: January 9, 2014
Impenetrable barriers in phase-space
S Wiggins1, L Wiesenfeld, C Jaffé
1School of Mathematics, University of Bristol, Bristol BS8 1TW, United Kingdom.
Abstract:
Dynamical systems theory is used to construct a general phase-space version of transition state theory. Special multidimensional separatrices are found which act as impenetrable barriers in phase-space between reacting and nonreacting trajectories. The elusive momentum-dependent transition state between reactants and products is thereby characterized. A practical algorithm is presented and applied to a strongly coupled Hamiltonian.
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