Detailed mechanism of exchange reactions CO plus N, CN plus O and NO + C on the 4A'' potential energy surface at high temperature

被引：1
|
作者：
Kroupnov, A. A. [1 ,2 ]
Pogosbekian, M. Ju [1 ,2 ]
机构：
[1] Moscow MV Lomonosov State Univ, Inst Mech, 1 Michurinsky Pr, Moscow 119192, Russia
[2] Kintech Lab Ltd, 12,3rd Khoroshevskaya Str, Moscow 123298, Russia
来源：
CHEMICAL PHYSICS | 2019年 / 523卷
基金：
俄罗斯基础研究基金会;
关键词：
DFT calculations; Transition state theory; Rate constant; Exchange reactions; Carbon monoxide; Cyanogen; Nitrogen oxide; CHEMICAL-KINETIC PROBLEMS; FUTURE NASA MISSIONS; VIBRATIONAL-STATES; SHOCK-TUBE; DYNAMICS; COMBUSTION; MOLECULES; C+NO;
D O I：
10.1016/j.chemphys.2019.04.026
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The mechanism of exchange reactions CO(X-1 Sigma(+)) + N(S-4) <-> CN(X-2 Sigma(+))(+) O(P-3), CO(X-1 Sigma(+)) + N(S-4) <-> NO(X-2 Pi) + C(P-3), CN(X-2 Sigma(+)) + O(P-3) <-> NO(X-2 Pi) + C(P-3) occurring under the conditions of entry into the Mars atmosphere was investigated on the basis of DFT modeling (4)A'' potential energy surface. Reaction paths, transition states, intermediate complexes and the corresponding vibration frequencies and energy characteristics were found via calculation of the potential energy surface for the system under consideration. It is shown that the mechanisms of all reactions are multistage, and pass through the formation of several sequential intermediate complexes. The rate constants of the studied reactions were calculated in a wide range of temperatures and compared with the available experimental data.
引用
收藏
页码：172 / 178
页数：7
相关论文
共 50 条
12345