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首页> 美国政府科技报告 >Thermal Rate Constants of the N2+O-->NO+N Reaction Using ab initio (3)A and (3)A'Potential Energy Surfaces
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Thermal Rate Constants of the N2+O-->NO+N Reaction Using ab initio (3)A and (3)A'Potential Energy Surfaces

机译：使用从头算（3）a和（3）a'势能面的N2 + O - > NO + N反应的热速率常数

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摘要

Theoretical determinations of the thermal rate constants and product energydistributions of the N2+O-->NO+N reaction, which plays a crucial role in hydrocarbon air combustion and high temperature air chemistry, are carried out using a quasiclassical trajectory method. An analytical fit of the lowest (3)A' potential energy surface of this reaction based on the CCI ab initio data is obtained. The trajectory study is done on this surface and an analytical (3)A' surface proposed by Gilibert et al. The thermal rate constants computed from 3000 to 20,000 K are in good agreement with the available experimental data. In addition, the dependence of the rate constant on the N2 internal state is studied. It is found that a low vibrational excitation can reduce the rate constant of this reaction by a factor of 3. Also, we investigate the effect of the N2 vibrational state on the product NO vibrational distribution, and it is found that at low N2 vibrational states, the NO vibrational distribution is nearly Boltzmann. However, at N2(v>10), the product distribution is almost uniform at low levels.

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