Departamento de Química, Universidade de Coimbra, 3004-535 Coimbra, Portugal.
J Phys Chem A. 2010 May 20;114(19):6063-70. doi: 10.1021/jp101681m.
Quasiclassical trajectories have been integrated to study the exchange reaction of molecular nitrogen in collisions with atomic nitrogen for temperatures over the range of 1273 < or = T (K) < or = 10,000. A recently proposed potential energy surface for the ground A'' quartet state of the system has been employed. If compared to previous theoretical studies, the results of the present work show a higher reactivity due to a lower barrier, with a study of the effect of this height in the thermal rate constant being also performed. Vibrational energy transfer via chemical reaction and/or inelastic collisions are also studied.
已整合准经典轨迹来研究在温度范围为 1273 <或=T (K)<或=10000 时，氮气分子与氮原子碰撞的交换反应。采用了一种新提出的体系基态 A'‘四重态的势能面。与以前的理论研究相比，本工作的结果由于较低的势垒而表现出更高的反应性，还研究了这个高度对热速率常数的影响。通过化学反应和/或非弹性碰撞的振动能量转移也进行了研究。
