Quantum mechanical calculations of vibrational population inversion in chemical reactions: Numerically exact L2-amplitude-density study of the H2Br reactive system

Numerically exact, fully three-dimensional quantum mechanical reactive scattering calculations are reported for the H2Br system. Both the exchange (H + HBr H + HBr) and abstraction (H + HBR H2 + Br) reaction channels are included in the calculations. The present results are the first completely converged three-dimensional quantum calculations for a system involving a highly exoergic reaction channel (the abstraction process). It is found that the production of vibrationally hot H2 in the abstraction reaction, and hence the extent of population inversion in the products, is a sensitive function of initial HBr rotational state and collision energy.