Computational study on the reaction collisions for the state-to-state process of N(4S)+NO(2π)→O(3P)+N2(X1σ+g)

被引:0
作者
Wang, Ya-Xin [1 ]
Zhang, Hong [1 ,2 ]
Cheng, Xin-Lu [2 ]
机构
[1] Sichuan Univ, Coll Phys, Chengdu 610065, Peoples R China
[2] Sichuan Univ, Inst Atom & Mol Phys, Chengdu, Peoples R China
基金
中国国家自然科学基金;
关键词
Quasi-classical trajectory theory; state-to-state; vibration-translation energy transfer; N2O system; POTENTIAL-ENERGY SURFACES; SEMICLASSICAL EIGENVALUES; ATMOSPHERIC REACTION; RATE CONSTANTS; FFT METHOD; AB-INITIO; DYNAMICS; NO; KINETICS; N2O;
D O I
10.1080/00268976.2021.1969044
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
Quasi-classical trajectory method has been employed in the theoretical calculations for the state-to-state processes of the reaction N(S-4)+NO((2)pi)-> O(P-3)+N-2(X-1 sigma+ g) over a temperature range of 300 K <= T <= 10,000 K on Global triplet potential energy surface (PES) for N2O system. The thermal rates calculated for the N + NO -> O + N-2 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 N2O 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.
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页数:9
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