Resonant States of the H 3 ? Molecule and Its Isotopologues D 2 H? and H 2 D?

Abstract

Using the ground potential energy surface [Ayouz, M.; etal. J. Chem. Phys. 2010, 132, 194309] of the H 3 ? molecule, we have determined the energies and widths of the complex resonant levels of H 3 ? located up to 4000 cm?1 above the dissociation limit H? + H 2 (? d = 0, j d = 0). Bound and resonant levels of the H 2 D? and D 2 H? isotopologues have been also characterized within the same energy range. The method combines the hyperspherical adiabatic approach, slow variable discretization method, and complex absorbing potential. These results represent the first step for modeling the dynamics of the associated diatom?negative ion collision at low energy involving rotational quenching of the diatom and reactive nucleus exchange via the weak tunneling effect through the potential barrier of the potential energy surface.