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Cross-sections for O2+N system using the QCT method
Chemical Physics Letters ( IF 2.8 ) Pub Date : 2018-05-12 , DOI: 10.1016/j.cplett.2018.05.030
Tapan K. Mankodi , Upendra V. Bhandarkar , Bhalchandra P. Puranik

Collision Induced Exchange cross-sections for the Zeldovich reaction N2+O⇌NO+NN2+ONO+N for high energy atom-molecular collisions are calculated using the Quasi-Classical Trajectory method. The dynamical study of O2+N collision is conducted using the 2A2A and 4A4A NO2 PESs reported Sayos et al. Cross-sections for the reverse exchange reaction involving NO+O collisions are also calculated and reported. In addition to these exchange reactions, Collision Induced Dissociation cross-sections for dissociation of molecules are also published. Overall, a cross-section database for four important atom-molecule reactions of the air chemistry is provided as supplementary material with this paper.



中文翻译:

使用QCT方法的O 2 + N系统的横截面

Zeldovich反应N 2 +O⇌NO+ N的碰撞诱导交换截面ñ2个+Ø+ñ对于高能原子-分子碰撞,使用准经典弹道法进行计算。使用2 A 进行O 2 + N碰撞的动力学研究2个一个4 A 4一个据报道,NO 2 PESs Sayos等。还计算并报告了涉及NO + O碰撞的逆向交换反应的横截面。除了这些交换反应之外,还公开了用于分子解离的碰撞诱导解离横截面。总体而言,本文提供了空气化学中四个重要原子-分子反应的横截面数据库作为补充材料。

更新日期:2018-05-12
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