Resonant states of H$_3^-$ molecule and its isotopologues D$_2$H$^-$ and H$_2$D$^-$

TL;DR

This study calculates energies and widths of resonant states for H3- and its isotopologues using advanced quantum methods, aiding understanding of low-energy collision dynamics involving these ions.

Contribution

First comprehensive determination of resonant states of H3- and isotopologues using hyperspherical adiabatic and complex absorbing potential methods.

Findings

Identified resonant levels up to 4000 cm$^{-1}$ above dissociation threshold.

Characterized bound and resonant levels of D2H- and H2D- isotopologues.

Provided data essential for modeling low-energy ion collision dynamics.

Abstract

Using the ground potential energy surface[M. Ayouz \textit{et\, al}. J. Chem Phys \textbf{132} 194309 (2010)] 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$_2(v_d=0,j_d=0)$. 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 weak tunneling effect through the potential barrier of the potential energy surface.