Computational Study on the Energetics of NCN Isomers and the Kinetics of the C + N2 ⇄ N + CN Reaction
Computational Study on the Energetics of NCN Isomers and the Kinetics of the C + N2 ⇄ N + CN Reaction
复制标题
NCN异构体能量学和C + N2 ⇄ N + CN反应动力学的计算研究
DOI：
10.1021/jp0044328
复制
发表时间：
2001
影响因子：
2.9
通讯作者：
M. Lin
中科院分区：
文献类型：
--
作者：
L. Moskaleva;M. Lin
本文对C（3 P）+N_2反应体系进行了从头计算。该反应已显示通过CNN、NCN和环状c-NCN中间体。用多通道变分RRKM理论计算了正、反方向的速率常数。我们还计算了NCN分解的单分子速率常数。NCN和CNN的理论预测生成热与最近的实验测量结果吻合得很好。
Ab initio MO calculations have been carried out for the C(3P) + N2 reaction system. The reaction has been shown to pass through CNN, NCN, and cyclic c-NCN intermediates. The rate constants for the forward and reverse directions have been calculated with multichannel variational RRKM theory. We have also calculated the unimolecular rate constants for the NCN decomposition. The theoretically predicted heats of formation for NCN and CNN are in good agreement with recent experimental measurements.