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

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