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Direct exchange reactions in a liquid: The cage effect and its spectroscopic manifestations

Abstract

The separation of time scales which allows us to apply such concepts as the direct nature of the reaction or the cage effect is derived from a model Hamiltonian. The prediction of the model are compared to results of a full molecular dynamics simulation of the O + H2 -> OH + H reaction in fluid Ar. Particular attention is given to the rovibrational spectrum due to the caged motion. The angular momentum disposal in the O + H2 reaction and its steric requirements are clearly evident in the spectroscopy of the caged products or reactants.

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