Empirical Valence Bond Theory Studies of the CH4 + Cl → CH3 + HCl Reaction.
Empirical Valence Bond Theory Studies of the CH4 + Cl → CH3 + HCl Reaction.
复制标题
CH4 + Cl → CH3 + HCl 反应的经验价键理论研究。
DOI：
--
复制
发表时间：
2015
影响因子：
2.9
通讯作者：
A. Orr
中科院分区：
文献类型：
--
作者：
B. Hornung;J. Harvey;T. J. Preston;G. T. Dunning;A. Orr
本文在经验价键理论框架下对CH_4 + Cl夺氢反应进行了理论研究。本研究的主要目的是基准EVB方法对以前的实验和理论工作。分析势能面的反应已经开发的准经典轨道计算进行。该表面同意与从头计算在固定点沿着的反应路径和动态相关区域外的反应path.The使用EVB方法，如振动，转动和角分布函数，得到的动力学数据的分析表明，这种方法相比，以及实验测量和更高层次的理论计算，与低的计算成本的额外好处。
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.