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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Reactive, Inelastic, and Dissociation Processes in Collisions of Atomic Oxygen with Molecular Nitrogen
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Reactive, Inelastic, and Dissociation Processes in Collisions of Atomic Oxygen with Molecular Nitrogen

机译：具有分子氮的原子氧碰撞中的反应性，无弹性和解离过程

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摘要

We report the results of detailed calculations of reactive, inelastic, and dissociative processes in collisions of atomic oxygen with molecular nitrogen in their respective electronic ground states. Cross sections are calculated as. a function of collision energy in the range 0.001-10 eV, considering the whole rovibrational ladder. Some problems related to the vibrational energy levels of the asymptotes of (3)A" and (3)A' potential energy surfaces used in this work are solved by an appropriate scaling, at the level of cross sections: The results are compared with data in the literature, obtaining excellent agreement with experimental thermal data for reactive processes on a very large temperature range, and reasonable,agreement with indirect. dissociative data. Significant discrepancies are observed with previous reactive state-to-state results calculated on less detailed potential energy surfaces. Inelastic, results are compatible with extrapolation of experimental thermal rate Coefficient for, temperatures, higher than 4500 K but completely fail to reproduce experimental data. at room. temperature. The issue is discussed, indicating the reasons and possible solutions to the problem, ,and a resonable rate coefficient is obtained combining experimental and theoretical results in the range 300-20000 K. complete, accurate fits are provided for both reactive and dissociative state-to-state rate coefficients to use them in applicative numerical Codes concerning air kinetics.
机译：我们报告了在各自电子地区分子氮的原子氧的碰撞中的反应性，无弹性和分离过程的详细计算结果。横截面计算为。考虑到整个Rovibrational梯子，碰撞能量在0.001-10 eV范围内的函数。与（3）A“和（3）的渐近渐变的振动能量水平有关的一些问题通过适当的缩放来解决在该工作的”潜在能量表面“，在横截面的水平下解决：将结果与数据进行比较在文献中，对实验热数据进行了优异的一致性，用于在非常大的温度范围内进行反应过程，合理，与间接协议一致。解离数据。通过以前的反应性状态 - 与潜在能量计算出了显着的反应状态结果，观察到了显着的差异表面。非弹性，结果与试验热率系数的，温度的外推兼容，高于4500ķ但完全无法再现的实验数据。在室温。温度。该问题进行了讨论，说明其理由和可能的解决方案的问题，并且获得了可谐振速率系数，其在300-20000k的范围内结合实验和理论结果，a对于反应性和分离状态至状态的速率系数提供了CCurate Fits，以在有关空气动力学的应用数值码中使用它们。

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