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Theoretical study on the kinetics of the CF3O + NO reaction
Computational and Theoretical Chemistry ( IF 2.8 ) Pub Date : 2020-05-15 , DOI: 10.1016/j.comptc.2020.112861
Guohua Xu , Yannan Chu

The rate constant for the CF3O + NO reaction has been studied with the variable reaction coordinate transition-state theory and multichannel RRKM calculation based on the potential energy surface obtained by the G3B3//UB3LYP/6-311+G(3df) level of theory. The total rate constant was found to exhibit weak negative temperature dependence, in line with most experimental results. The formation of FNO + CF2O is dominant at ambient temperature. The branching ratio of FNO + CF2O accounts for 0.922–0.618 at T = 150–3000 K peaking around 400 K. When temperature rises, the FON + CF2O channel becomes more and more appreciable, the branching ratio of FON + CF2O accounts for 0.001–0.382 at T = 150–3000 K increasing with temperature. At room temperature, the total rate constant is almost independent of the pressure, in agreement with previous experimental result.



中文翻译:

CF 3 O + NO反应动力学的理论研究

利用可变反应坐标过渡态理论和基于由G3B3 // UB3LYP / 6-311 + G(3df)能级获得的势能面的多通道RRKM计算,研究了CF 3 O + NO反应的速率常数。理论。发现总速率常数显示出较弱的负温度依赖性,这与大多数实验结果一致。FNO + CF 2 O的形成在环境温度下占主导地位。在T = 150–3000 K时,FNO + CF 2 O的分支比为0.922–0.618,在400 K附近达到峰值。当温度升高时,FON + CF 2 O通道变得越来越明显,FON + CF的分支比2随着温度的升高,在T = 150-3000 K时O占0.001-0.382。在室温下,总速率常数几乎与压力无关,与先前的实验结果一致。

更新日期:2020-05-15
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