Quantum dynamical study on 15N + 14N14N isotope exchange reactions at high energies

In this study, we conduct quantum dynamical calculations at relatively high energies on the exchange reaction 15N + 14N14N →15N14N + 14N on its ground electronic N3 (4A′′) potential energy surface (PES) utilizing the time-dependent wave packet (TDWP) propagation method. Our primary focus is on analy...

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Veröffentlicht in:Chemical physics letters 2024-09, Vol.850, p.141451, Article 141451
Hauptverfasser: Tak, Anuj, Korutla, Srikanth, Pandey, Rishabh Kumar, Guillon, Grégoire, Honvault, Pascal, Tammineni, Rajagopala Rao
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Sprache:eng
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Zusammenfassung:In this study, we conduct quantum dynamical calculations at relatively high energies on the exchange reaction 15N + 14N14N →15N14N + 14N on its ground electronic N3 (4A′′) potential energy surface (PES) utilizing the time-dependent wave packet (TDWP) propagation method. Our primary focus is on analyzing the reaction mechanism for 15N + ortho-14N14N (j = 0) and para-14N14N (j = 1) cases. We also explore the influence of varying J (up to 120) of the three-body system and the initial vibrational level (ν = 1, 5, 10) of the diatom on the reaction probability (RP) for ortho and para configurations. [Display omitted] •Time-Dependent wave packet is employed to study the title reactions.•Ortho and para variants of the title reaction are investigated.•Meta-stable short lived quasi-bound complex formation is observed.•The effects on reaction threshold and reaction probability are investigated.
ISSN:0009-2614
1873-4448
DOI:10.1016/j.cplett.2024.141451