NDLI: A Theoretical Study of the $N_{2}$ + $H_{2}$ Reactive Collisions for High Vibrational and Translational Energies

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A Theoretical Study of the $N_{2}$ + $H_{2}$ Reactive Collisions for High Vibrational and Translational Energies

Content Provider	MDPI
Author	Garrido, Juan De Dios Ballester, Maikel Yusat
Copyright Year	2021
Abstract	High translational temperatures appear in the air inside the shock waves layers created by relatively large meteorites, reentry space vehicles, and hypersonic missiles. Under these conditions, reactions between molecular nitrogen and hydrogen are energetically permitted. In the present work, a quasiclassical trajectories study of the $N_{2} (v^{'}) + H_{2} (v^{″})$ reaction for relative translational energies covering the range of translational energy $20.0 \leq E t r / kcal {mol}^{- 1} \leq 120.0$ is presented. In the calculations, several values of vibrational quantum numbers $v^{'} = 0, 4, 6, 8, 10, 12$ and $v^{″} = 4, 6, 8, 10, 12$ have been considered. To model the interatomic interactions, a six-dimension global potential energy surface for the ground electronic state of $N_{2} H_{2}$ was used. The specific initial state reaction cross-sections and rate coefficients are reported. The energy effects produced by the reaction that could influence the shock wave modeling are here considered. An analysis of the possible impact of these processes under the atmospheric composition is also presented.
Starting Page	1349
e-ISSN	20734433
DOI	10.3390/atmos12101349
Journal	Atmosphere
Issue Number	10
Volume Number	12
Language	English
Publisher	MDPI
Publisher Date	2021-10-15
Access Restriction	Open
Subject Keyword	Atmosphere Molecular Collisions Quasiclassical Trajectories Atmospheric Reactions
Content Type	Text
Resource Type	Article

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