Quantum dynamics for the D＋OD＋ reaction at the collision energy range of 0.0-1.0 eV was studied on an accurate ab initio potential energy surface. Both of the endothermic abstraction （D＋OD＋-→O＋＋D2） and thermo...Quantum dynamics for the D＋OD＋ reaction at the collision energy range of 0.0-1.0 eV was studied on an accurate ab initio potential energy surface. Both of the endothermic abstraction （D＋OD＋-→O＋＋D2） and thermoneutral exchange （D＋OD＋--＊D＋OD＋） channels were investigated from the same set of time-dependent quantum wave packets method under cen- trifugal sudden approximation. The reaction probability dependence with collision energy, the integral cross sections, and the thermal rate constant of the both channels are calculated. It is found that there is a convex structure in the reaction path of the exchange reaction. The calculated time evolution of the wave packet distribution at J=0 clearly indicates that the convex structure significantly influences the dynamics of the exchange and abstraction channels of title reaction.展开更多
文摘Quantum dynamics for the D＋OD＋ reaction at the collision energy range of 0.0-1.0 eV was studied on an accurate ab initio potential energy surface. Both of the endothermic abstraction （D＋OD＋-→O＋＋D2） and thermoneutral exchange （D＋OD＋--＊D＋OD＋） channels were investigated from the same set of time-dependent quantum wave packets method under cen- trifugal sudden approximation. The reaction probability dependence with collision energy, the integral cross sections, and the thermal rate constant of the both channels are calculated. It is found that there is a convex structure in the reaction path of the exchange reaction. The calculated time evolution of the wave packet distribution at J=0 clearly indicates that the convex structure significantly influences the dynamics of the exchange and abstraction channels of title reaction.
