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 |
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Hauptverfasser: | , , , , , |
Format: | Artikel |
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.
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•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. |
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ISSN: | 0009-2614 1873-4448 |
DOI: | 10.1016/j.cplett.2024.141451 |