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 states of small molecule H2 and N2 in the Coo cage have been studied. It is shown that the molecular stable configUrations of the caged states exhibits little change compared with the free states, but the bond int...The states of small molecule H2 and N2 in the Coo cage have been studied. It is shown that the molecular stable configUrations of the caged states exhibits little change compared with the free states, but the bond intensities of the caged states have become much stronger.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 states of small molecule H2 and N2 in the Coo cage have been studied. It is shown that the molecular stable configUrations of the caged states exhibits little change compared with the free states, but the bond intensities of the caged states have become much stronger.
