Hyperthermal Dynamics and Kinetics of the C(3P) + N2(X1 Σ g + ) → CN(X2 Σ + ) + N(4S) Reaction

• Published in: The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2023-03, Vol.127 (12), p.2839-2845
• Main Authors: Lu, Dandan, Urzúa-Leiva, Rodrigo, Denis-Alpizar, Otoniel, Guo, Hua
• Format: Article
• Language: English
• Subjects: A: Combustion and Plasma Chemistry
• ISSN: 1089-5639; 1520-5215
• DOI: 10.1021/acs.jpca.3c00210

The hyperthermal dynamics and kinetics of the title reaction, which plays an important role in hypersonic chemistry for atmospheric entry vehicles, are investigated using quasi-classical trajectory methods on a recently developed ground electronic state potential energy surface. The dynamics calculations indicated that the reaction follows a complex-forming mechanism, despite its large endoergicity. The calculated differential cross section is forward–backward symmetric, consistent with a long-lived reaction intermediate supported by the NCN potential well. The lifetime of the reaction complex is sufficiently long that the vibrational distribution of the CN product can be predicted by the phase space theory. The calculated vibrational state specific and thermal rate coefficients follow the Arrhenius behavior, and the agreement with existing low-temperature experimental thermal rate coefficients is satisfactory. Extrapolations to high temperatures relevant to hypersonic conditions are provided.