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Resonances in the Ne + H2+ → NeH+ + H Proton-Transfer Reaction

Resonances in the Ne + H2+ → NeH+ + H Proton-Transfer Reaction.

P. Gamallo, F. Huarte-Larrañaga, M. González.

J. Phys. Chem. A, 117 (2013) 5393-5400

Combined plot of the excitation function and differential cross section as a function of the collision energy.

The Ne + H2+ → NeH+ + H reaction is relevant in plasma physics and has been for a long time a benchmark system for triatomic reactions, attracting experimental and theoretical interest. One of the most appealing features is the presence of oscillations in the excitation function that could be eventually measured. In this publication, two groups of the IQTCUB joined efforts to investigate the oscillations found in the integral cross section of Ne + H2+, combining accurate time independent and time dependent quantum dynamics simulations. To do this we employed the best potential energy surface available, derived from ab initio MRCI calculations. From the analysis of our quantum dynamics simulations we proved that the oscillations correspond to true resonances which, arise from the influence of the global [Ne-H-H]+ minimum on the dynamics. As most data available on resonances in bimolecular reactions correspond to neutral systems and heavy-light-heavy kinematics, the present results and the latest experimental progresses achieved in reaction dynamics will probably encourage the experimentalists to carry out higher resolution studies on this benchmark system.