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+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 2A′ and 4A′ 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碰撞的动力学研究和4 A ′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。