Competition between charge exchange and chemical reaction: The D2+ + H system

The trajectory surface hopping (TSH) model was used to study the competition between chemical reaction and charge exchange for the reactions ${\mathrm{D}}_2^{+}+\mathrm{H}\to {\mathrm{D}}_2+{\mathrm{H}}^{+}$ , DH + D⁺, D + H + D⁺, D + D + H⁺. The three adiabatic surfaces, one triplet and two singlet, which are needed to describe this system are computed using the diatomics‐in‐molecules‐zero‐overlap approximation. Cross sections and the reaction dependence on impact parameter are obtained as a function of initial vibrational quantum number at the relative energy of 2 eV. The chemical reaction is found to depend in part on surface crossings and the charge exchange on chemical interactions. The results are discussed as a prototype of this sort of competition.