Stereodynamics-Controlled Product Branching in the Nonadiabatic H plus NaD → Na(3s, 3p) + HD Reaction at Low Temperatures

Nonadiabatic processes play an important role at energies near or higher than conical intersection of adiabatic potential energy surfaces in chemical reactions. In this work, dynamics of the nonadiabatic H + NaD reaction at low temperatures are studied by using the quantum wave packet method based on an improved L-shaped grid. The nonadiabatic H + NaD reaction has two exothermic reaction channels: Na(3s) + HD and Na(3p) + HD; the latter can only occur via nonadiabatic transition. The dynamics results show that the product branching of the H + NaD reaction at collision energies ranging from 20 to 80 cm(-1) is controlled by stereodynamics. The Na(3s) and Na(3p) reaction channels occur through collinear collision and side-on collision, respectively. When the collision energy is lower than 20 cm(-1), the resonance-mediated reaction mechanism is dominant in both the Na(3s) and Na(3p) reaction channels.

Automated summary

The dynamics of the nonadiabatic H + NaD reaction at low temperatures were studied in this work, revealing that the product branching is controlled by stereodynamics within a certain range of collision energies.