Resonant States of the H3– Molecule and Its Isotopologues D2H– and H2D–

Abstract

Using the ground potential energy surface [Ayouz, M.; etal. J. Chem. Phys. 2010, 132, 194309] of the H3– molecule, we have determined the energies and widths of the complex resonant levels of H3– located up to 4000 cm–1 above the dissociation limit H– + H2(νd = 0,jd = 0). Bound and resonant levels of the H2D– and D2H– 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.