A Theoretical Study of the N2 + H2 Reactive Collisions for High Vibrational and Translational Energies

Atmosphere

Juan de Dios Garrido¹  Maikel Yusat Ballester² 

[1] Centro Interdisciplinar de Ciências da Natureza, Universidade Federal da Integração Latino-Americana, Foz do Iguaçu 85866-000, PR, Brazil;Departamento de Física, Universidade Federal de Juiz de Fora, Juiz de Fora 36036-330, MG, Brazil;

关键词: molecular collisions;    quasiclassical trajectories;    atmospheric reactions;   

DOI  :  10.3390/atmos12101349

来源: DOAJ

【 摘 要 】

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 ${\mathrm{N}}_2\left(v^{\prime }\right)+{\mathrm{H}}_2\left(v^{″}\right)$ reaction for relative translational energies covering the range of translational energy $20.0\le Etr/\mathrm{kcal}{\mathrm{mol}}^{-1}\le 120.0$ is presented. In the calculations, several values of vibrational quantum numbers $v^{\prime }=0,4,6,8,10,12$ 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 ${\mathrm{N}}_2{\mathrm{H}}_2$ 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.

【 授权许可】

Unknown