The detailed dynamics of the CH4+Cl→HCl+CH3 reaction has been investigated by means of the quasiclassical trajectory approach. The properties analyzed can be interpreted in terms of the main topological featUres of t...The detailed dynamics of the CH4+Cl→HCl+CH3 reaction has been investigated by means of the quasiclassical trajectory approach. The properties analyzed can be interpreted in terms of the main topological featUres of the potential energy surface used. on the basis of the theoretical results, two reaction channels are proposed: one is a direct channel and the other is a complex one.展开更多
The dynamics of the H + NH→N + H<sub>2</sub> reaction has been investigated by means of the 3-atom model quasiclassical trajectory approach. The LEPS potential energy surface is employed in the study, whi...The dynamics of the H + NH→N + H<sub>2</sub> reaction has been investigated by means of the 3-atom model quasiclassical trajectory approach. The LEPS potential energy surface is employed in the study, which is obtained from the ab initio results and has an early saddle point in the minimum energy path. The results indicate that the reaction product H<sub>2</sub> is mainly scattered backward,and the reaction is found to occur via a direct channel. The product H<sub>2</sub> is in a cold excitation of rotational state, but has a hot vibrational excitation. Based on the potential surface and the trajectory analysis, the reaction mechanism has been explained successfully.展开更多
文摘The detailed dynamics of the CH4+Cl→HCl+CH3 reaction has been investigated by means of the quasiclassical trajectory approach. The properties analyzed can be interpreted in terms of the main topological featUres of the potential energy surface used. on the basis of the theoretical results, two reaction channels are proposed: one is a direct channel and the other is a complex one.
文摘The dynamics of the H + NH→N + H<sub>2</sub> reaction has been investigated by means of the 3-atom model quasiclassical trajectory approach. The LEPS potential energy surface is employed in the study, which is obtained from the ab initio results and has an early saddle point in the minimum energy path. The results indicate that the reaction product H<sub>2</sub> is mainly scattered backward,and the reaction is found to occur via a direct channel. The product H<sub>2</sub> is in a cold excitation of rotational state, but has a hot vibrational excitation. Based on the potential surface and the trajectory analysis, the reaction mechanism has been explained successfully.
