### Study of the CN(X-2 Sigma(+)) + N(S-4) Reaction at High Temperatures: Potential Energy Surface and Thermal Rate Coefficients

### Abstract

Reactions involving C and N play an essential role in the chemistry around the surface of a hypersonic spacecraft during its atmospheric re-entry. The collision of CN with other molecules and atoms has particular interest in aerothermodynamic modeling. This work focuses on the study of the CN + N -> N-2 + C reaction in the triplet manifold (3)A '' of CN2. A high-level full-dimensional potential energy surface for this system is developed from ab initio calculations at the MRCI-F12 + Q level of theory. This surface is employed in quasiclassical trajectory calculations, and thermal rate coefficients from 100 to 20,000 K are computed. The rates for the formation of N-2 are compared with the available experimental data, and good agreement is found. At low and intermediate temperatures, the N-2 formation is more efficient than the N-exchange process, while at high temperatures, the rates for both processes are comparable. Finally, analytically modified Arrhenius expressions for the reaction rates of N-2 formation and N-exchange are reported.

### Más información

Título según WOS: | Study of the CN(X-2 Sigma(+)) + N(S-4) Reaction at High Temperatures: Potential Energy Surface and Thermal Rate Coefficients |

Título de la Revista: | JOURNAL OF PHYSICAL CHEMISTRY A |

Volumen: | 125 |

Número: | 37 |

Editorial: | AMER CHEMICAL SOC |

Fecha de publicación: | 2021 |

Página de inicio: | 8168 |

Página final: | 8174 |

DOI: |
10.1021/ACS.JPCA.1C04903 |

Notas: | ISI |