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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Theoretical Study of the Reaction CH(X~2Π) + NO(X~2Π). 3. Determination of the Branching Ratios
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Theoretical Study of the Reaction CH(X~2Π) + NO(X~2Π). 3. Determination of the Branching Ratios

机译：CH（X〜2Π）+ NO（X〜2Π）反应的理论研究。 3.确定分支比例

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In this paper, which is the third of a series devoted to the title reaction, we present theoretical calculations of branching ratios for the product channels involved in the reaction. In the first paper of this series (Marchand, N.; Jimeno, P.; Rayez, J. C.; Liotard, D. J. Phys. Chem. 1997, 101, 6077.), we explored the topology of the lowest triplet potential energy surface determined with sophisticated ab initio methods and proposed several reaction paths connecting the reactants to the products. We have used these results to determine the branching ratios using two methods based on multichannel Rice-Ramsperger-Kassel-Marcus (RRKM) calculations: a μVTST/RRKM (μVTST = microcanonical variational transition state theory) method developed by one of us and an ACIOSA/RRKM (ACIOSA = adiabatic capture model using the infinite order sudden approximation) method dealing with a capture rate constant calculation (Marchand, N.; Stoecklin, T.; Rayez, J. C. To be submitted, of this series). Our present results reveal that, at 300 K, HCN + O is the major product channel involved in the reaction (72.0%), the other branching ratios being 13.9% for NCO + H, 8.2% for CO + NH, 3.3% for CNO + H, and 1.4% for CN OH. All the others channels contribute for less than 1% each. These theoretical results are in agreement with the results of several experimental studies, especially those very recently obtained in our laboratory by Bergeat et al. Moreover, we observe no significant temperature dependence of the branching ratios.
机译：在本文中，这是标题反应系列的第三篇文章，我们提供了反应中涉及的产物通道的支化比的理论计算。在本系列的第一篇论文中（北卡罗来纳州马彻德市; P。Jimeno; PJ; Rayez JC; DJ物理化学，Liotard; 1997，101，6077。），我们探索了用复杂的从头算方法，并提出了几种将反应物连接到产物的反应路径。我们已使用这些结果通过两种基于多通道莱斯-兰斯珀格-卡塞尔-马库斯（RRKM）计算的方法来确定支化比：由我们中的一个人和ACIOSA开发的μVTST/ RRKM（μVTST=微经典变分过渡态理论）方法/ RRKM（ACIOSA =使用无限阶突然逼近的绝热捕获模型）方法，用于处理捕获速率常数计算（本系列中的Marchand，N。; Stoecklin，T。; Rayez，JC）。我们目前的结果表明，在300 K时，HCN + O是参与反应的主要产物通道（72.0％），其他支化率为NCO + H为13.9％，CO + NH为8.2％，CNO为3.3％ + H，对于CN OH为1.4％。所有其他渠道的贡献均不到1％。这些理论结果与一些实验研究的结果相吻合，特别是Bergeat等人最近在我们的实验室中获得的结果。此外，我们没有观察到明显的支化比的温度依赖性。

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