Empirical Valence Bond Theory Studies of the CH4 + Cl 鈫?CH3 + HCl Reaction

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• 作者：Bal谩zs Hornung ; Jeremy N. Harvey ; Thomas J. Preston ; Greg T. Dunning ; Andrew J. Orr-Ewing
• 刊名：Journal of Physical Chemistry A
• 出版年：2015
• 出版时间：September 17, 2015
• 年：2015
• 卷：119
• 期：37
• 页码：9590-9598
• 全文大小：394K
• ISSN：1520-5215

文摘

We report a theoretical investigation of the CH₄ + Cl hydrogen abstraction reaction in the framework of empirical valence bond (EVB) theory. The main purpose of this study is to benchmark the EVB method against previous experimental and theoretical work. Analytical potential energy surfaces for the reaction have been developed on which quasi-classical trajectory calculations were carried out. The surfaces agree well with ab initio calculations at stationary points along the reaction path and dynamically relevant regions outside the reaction path. The analysis of dynamical data obtained using the EVB method, such as vibrational, rotational, and angular distribution functions, shows that this method compares well to both experimental measurements and higher-level theoretical calculations, with the additional benefit of low computational cost.