Computational studies on the kinetics and mechanisms for NH3 reactions with ClOx (x=0-4) radicals

Xu ZF; Lin MC

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Computational studies on the kinetics and mechanisms for NH3 reactions with ClOx (x=0-4) radicals

机译：ClOx（x = 0-4）自由基与NH3反应的动力学和机理的计算研究

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Kinetics and mechanisms for NH3 reactions with ClOx (x = 0-4) radicals have been investigated at the G2M level of theory in conjunction with statistical theory calculations. The geometric parameters of the species and stationary points involved in the reactions have been optimized at the B3LYP/6-311+G(3df,2p) level of theory. Their energetics have been further refined with the G2M method. The results show that the H-abstraction process is the most favorable channel in each reaction and the barriers predicted in decreasing order are OClO > ClO > Cl > ClO3 > ClO4. All reactions were found to occur by hydrogen-bonding complexes; the rate constants for these complex metathetical processes have been calculated in the temperature range 200-2000 K by the microcanonical VTST and/or RRKM theory (for ClO4 + NH3) with Eckart tunneling and multiple reflection corrections. The predicted rate constants are in good agreement with the available experimental data.

机译：已经在G2M的理论水平上结合统计理论计算研究了ClOx（x = 0-4）自由基与NH3反应的动力学和机理。在B3LYP / 6-311 + G（3df，2p）的理论水平上，已优化了参与反应的物质和固定点的几何参数。利用G2M方法进一步完善了它们的能量。结果表明，在每个反应中，H的吸收过程是最有利的通道，递减的障碍依次为OClO> ClO> Cl> ClO3> ClO4。发现所有反应都是通过氢键配合物发生的。这些复杂复分解过程的速率常数是通过微经典的VTST和/或RRKM理论（对于ClO4 + NH3），在Eckart隧穿和多次反射校正下，在200-2000 K的温度范围内计算得出的。预测的速率常数与可用的实验数据非常吻合。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2007年第4期|共7页
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Xu ZF; Lin MC;
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DENSITY-FUNCTIONAL THERMOCHEMISTRY; AB-INITIO; TRANSITION-STATES; RATE CONSTANTS; DISSOCIATIONS; MOLECULES; LOOSENESS; EXCHANGE; COMPLEX; BARRIER;

机译：密度泛函热化学;AB INITIIO;过渡态;速率常数;解离;分子;无弹性;交换;复杂;屏障;

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Computational studies on the kinetics and mechanisms for NH3 reactions with ClOx (x=0-4) radicals

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