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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Investigation of the Abstraction and Dissociation Mechanism in the Nitrogen Trifluoride Channels: Combined Post-Hartree-Fock and Transition State Theory Approaches
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Investigation of the Abstraction and Dissociation Mechanism in the Nitrogen Trifluoride Channels: Combined Post-Hartree-Fock and Transition State Theory Approaches

机译：三氟化氮通道中抽象和离解机制的研究：结合后Hartree-Fock和过渡态理论方法

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摘要

The present paper concludes our series of kinetics studies on the reactions involved in the complex mechanism of nitrogen trifluoride decomposition. Two other related reactions that, along with this mechanism, take part in an efficient boron nitride growth process are also investigated. We report results concerning two abstraction reactions, namely NF2 + N reversible arrow 2NF and NF3 + NF reversible arrow 2NF(2), and two dissociations, N2F4 reversible arrow 2NF(2) and N2F3 reversible arrow NF2 + NF. State-of-the-art electronic structure calculations at the CCSD(T)/cc-pVTZ level of theory were considered to determine geometries and frequencies of reactants, products, and transition states. Extrapolation of the energies to the complete basis set limit was used to obtain energies of all the species. We applied transition state theory to compute thermal rate constants including Wigner, Eckart, Bell, and deformed theory corrections in order to take tunneling effects into account. The obtained results are in good agreement with the experimental data available in the literature and are expected to provide a better phenomenological understanding of the NF3 decomposition role in the boron nitride growth for a wide range of temperature values.
机译：本文总结了我们对涉及三氟化氮分解复杂机理的反应的一系列动力学研究。还研究了与该机理一起参与有效氮化硼生长过程的其他两个相关反应。我们报告有关两个抽象反应的结果，即NF2 + N可逆箭头2NF（2）和NF3可逆箭头2NF（2）和两个解离，N2F4可逆箭头2NF（2）和N2F3可逆箭头NF2 + NF。考虑了在CCSD（T）/ cc-pVTZ理论水平上的最新电子结构计算，以确定反应物，产物和过渡态的几何形状和频率。将能量外推至完整的基准集极限，以获取所有物质的能量。为了将隧穿效应考虑在内，我们应用了过渡状态理论来计算热速率常数，包括Wigner，Eckart，Bell和变形理论修正。所获得的结果与文献中提供的实验数据高度吻合，并有望在较宽的温度范围内提供对NF3分解作用在氮化硼生长中的更好的现象学理解。

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