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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Computational Studies of the Kinetics of the C + NO and O + CN Reactions
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Computational Studies of the Kinetics of the C + NO and O + CN Reactions

机译：C + NO和O + CN反应动力学的计算研究

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摘要

Thermal rate coefficients for the reactions C(~3P) + NO(X~2Π) → CN(X~2∑~+) + O(~3P), C(~3P) + NO(X~2Π) → CO(X~1∑~+) + N(~2D), and O(~3P) + CN(X~2∑~+) + N(~2D) in the temperature range from 5 to 5000 K have been obtained using quasiclassical trajectory calculations. Results are reported for two ab initio potential energy surfaces corresponding to states of ~2A' and ~2A'' symmetry. Good agreement between calculated and experimental rate coefficients are obtained for the C + NO reactions for all temperatures, whereas the rate coefficient for the O + CN reaction at room temperature is larger than that found experimentally. The dynamics is considerably different on the two potential energy surface with the ~2A'' giving rate coefficients in better agreement with experiments. The quality of the potential energy surfaces are discussed in the light of new electronic structure calculations including spin-orbit coupling.
机译：反应C（〜3P）+ NO（X〜2Π）→CN（X〜2∑〜+）+ O（〜3P），C（〜3P）+ NO（X〜2Π）→CO（使用准经典方法获得了温度范围为5至5000 K的X〜1∑〜+）+ N（〜2D）和O（〜3P）+ CN（X〜2∑〜+）+ N（〜2D）轨迹计算。报告了对应于〜2A'和〜2A''对称状态的两个从头算势能面的结果。对于所有温度下的C + NO反应，在计算出的速率系数与实验速率系数之间取得了良好的一致性，而在室温下O + CN反应的速率系数大于实验中发现的速率系数。两个势能面上的动力学差异很大，〜2A''给出的速率系数与实验更好地吻合。根据包括自旋轨道耦合在内的新电子结构计算，讨论了势能面的质量。

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