Wang Yan, Cheng Xinlu
Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China.
Institute of Atomic and Molecular Physics and Key Laboratory of High Energy Density Physics and Technology of Ministry of Education, Sichuan University, Chengdu 610065, China.
J Phys Chem A. 2021 Oct 28;125(42):9318-9326. doi: 10.1021/acs.jpca.1c06386. Epub 2021 Oct 15.
Based on the new A' and A' potential energy surfaces of NO fitted by Varga et al., we conducted a quasi-classical trajectory study on the N(S) +O(XΣ ) → NO(Π) + O(P) reaction, focusing on the high vibrational state up to ν = 25. For different rovibrational states of O, within the relative translational energy () range of 0.1-30 eV, the total exchange cross section (ECS) is calculated, and it is found that the initial relative translational energy and vibration excitation have a significant effect on ECSs, while rotational excitation has little influence; the rate coefficient of the high rovibrational state of O molecules at high temperatures is studied, and it is found that when the vibrational level ν of O is in the range of 0-15, the value of log (, ν, ) with the vibrational level ν is almost linear, while when ν is greater than 15, it becomes gentle with the increase in ν. Finally, the state-to-state rate coefficients are calculated; our results supply the advantageous state-to-state process data in the NO system, and they are useful for further studying the related hypersonic gas flow at very high temperature.
基于瓦尔加等人拟合的一氧化氮新A'和A'势能面，我们对N(S)+O(XΣ)→NO(Π)+O(P)反应进行了准经典轨迹研究，重点关注高达ν = 25的高振动态。对于O的不同振转态，在0.1 - 30 eV的相对平动能（）范围内计算了总交换截面（ECS），发现初始相对平动能和振动激发对ECS有显著影响，而转动激发影响较小；研究了高温下O分子高振转态的速率系数，发现当O的振动能级ν在0 - 15范围内时，log(, ν, )的值随振动能级ν几乎呈线性，而当ν大于15时，它随ν的增加而变得平缓。最后计算了态 - 态速率系数；我们的结果提供了NO系统中有利的态 - 态过程数据，它们对于进一步研究相关的极高温高超音速气流很有用。
