High energy quantum dynamics of the 15 N + o-14 N 14 N rovibrational activation and isotope exchange processes - Archive ouverte HAL Access content directly
Journal Articles Journal of Physical Chemistry A Year : 2023

High energy quantum dynamics of the 15 N + o-14 N 14 N rovibrational activation and isotope exchange processes

Abstract

We report full quantum reaction probabilities, computed within the framework of time-independent quantum mechanics using hyperspherical coordinates, for the 15 N + 14 N 14 N inelastic and reactive collision processes, restricted to total angular momentum J = 0, for kinetic energies up to 4.5 eV. We take advantage of the nonzero (i = 1) nuclear spin of 14 N, leading to the existence of two nuclear spin isomers of 14 N 14 N, namely ortho-and para-14 N 14 N, to restrict the study to the ortho molecular nitrogen species, with even rotational quantum numbers j = 0, 2,. .. states. Specifically, we will start with diatomic reagents ortho-14 N 14 N in initial rotational state j = 0. A comparison with similar works previously published by other groups using time-dependent wave packet and quasi-classical trajectory methods for the 14 N + 14 N 14 N fully symmetric collision is given. We find that reactive processes 15 N + 14 N 14 N involving atom 1 exchange are not happening for collision energies less than 2.2 eV. Collisions at energies around 2.0 eV are most effective for populating reactants rovibrational states, i.e. for inelastic scattering, whereas those at energies close to 5.0 eV yield newly formed 14 N 15 N isotopologue in a wide variety of excited vibrational levels.
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Dates and versions

hal-04189780 , version 1 (29-08-2023)

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Grégoire Guillon, Maxence Lepers, Anuj Tak, Tammineni Rajagopala Rao, Pascal Honvault. High energy quantum dynamics of the 15 N + o-14 N 14 N rovibrational activation and isotope exchange processes. Journal of Physical Chemistry A, In press, ⟨10.1021/acs.jpca.3c04074⟩. ⟨hal-04189780⟩
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