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Unexpected dynamical effects change the lambda-doublet propensity in the tunneling region for the O(3P) + H2 reaction

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Abstract

One of the most relevant features of the O(3P) + H2 reaction is that it occurs on two different potential energy surfaces (PESs) of symmetries A′ and A′′ that correlate reactants and products. The respective saddle points, which correspond to a collinear arrangement, are the same for both PESs, whilst the barrier height rises more abruptly on the 3A′ PES than on the 3A′′ PES. Accordingly, the reactivity on the 3A′′ PES should be always higher than on the 3A′ PES. In this work, we present accurate quantum-scattering calculations showing that this is not always the case for rotationless reactants, where dynamical factors near the reaction threshold cause the 3A′ PES to dominate at energies around the barrier. Further calculation of cross sections and Λ-doublet populations has allowed us to establish how the reaction mechanism changes from the deep tunneling regime to hyperthermal energies.

Graphical abstract: Unexpected dynamical effects change the lambda-doublet propensity in the tunneling region for the O(3P) + H2 reaction

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Publication details

The article was received on 23 Aug 2019, accepted on 17 Oct 2019 and first published on 17 Oct 2019


Article type: Paper
DOI: 10.1039/C9CP04690A
Phys. Chem. Chem. Phys., 2019, Advance Article

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    Unexpected dynamical effects change the lambda-doublet propensity in the tunneling region for the O(3P) + H2 reaction

    P. G. Jambrina, A. Zanchet, M. Menéndez, V. J. Herrero and F. J. Aoiz, Phys. Chem. Chem. Phys., 2019, Advance Article , DOI: 10.1039/C9CP04690A

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