Computational study on the reaction collisions for the state-to-state process of N(4S)+NO(2Π)→O(3P)+N2(X1Σ+g). (17th December 2021)

• Record Type: Journal Article
• Authors: Wang, Ya-Xin; Zhang, Hong; Cheng, Xin-Lu
• Is Part Of: Molecular physics. Volume 119:Number 24(2021)
• Publication Date: 2021-12-17
• Subjects: Quasi-classical trajectory theory -- state-to-state -- vibration–translation energy transfer -- N2O system; Molecules -- Periodicals; Chemistry, Physical and theoretical -- Periodicals; Molécules -- Périodiques; Chimie physique et théorique -- Périodiques; 539.6.05
• DOI: 10.1080/00268976.2021.1969044
• Languages: English
• ISSNs: 0026-8976

Abstract

Abstract : Quasi-classical trajectory method has been employed in the theoretical calculations for the state-to-state processes of the reaction N( 4 S )+NO( 2 Π)→O( 3 P )+N2 ( X 1 Σ+ g) over a temperature range of 300 K ≤ T ≤ 10, 000 K on Global triplet potential energy surface (PES) for N2 O system. The thermal rates calculated for the N + NO→O + N2 reaction show a great agreement with the previous theoretical and experimental results. The results obtained herein fill the gaps in the existing data for the state-to-state processes in the N2 O system and could be applied to large temperature ranges relevant to the model of hypersonic gas flows. In addition, the vibrational relaxation rate coefficients of the non-reactive collision between N atom and NO molecule in the low vibrational excited state were calculated and reported. GRAPHICAL ABSTRACT: UF0001