The effects of the vibrational excitation on H + ND(a1Δ, j0 = 2, v0 = 0,1,2) reaction
Department of Physics, Faculty of Science, Firat University, 23169 Elazig, Turkey
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Received in final form: 1 October 2019
Published online: 10 December 2019
Reactions of vibrationally excited ND (a1Δ, j0 = 2, v0 = 0,1,2) molecule with H atom have been carried out on the modified NH2 potential energy surface (PES) for the 2A′ excited state using Centrifugal Sudden approximation. The chemical reaction of ND (a1Δ) with H can proceed via the depletion ND + H → N + HD and the exchange pathways ND + H → NH + D. So, we present the time-dependent wave packet quantum scattering calculations of initial-state-resolved reaction probabilities, integral cross sections and initial state-selected reaction rate constants for exchange and depletion channels of the title reaction. For exchange reaction, it was found that vibrational excitation plays a very important role in the integral cross sections and rate constants.
Key words: Molecular Physics and Chemical Physics
© EDP Sciences / Società Italiana di Fisica / Springer-Verlag GmbH Germany, part of Springer Nature, 2019