  The benzene radical anion is a molecular ion pertinent to several organic
reactions, including the Birch reduction of benzene in liquid ammonia. The
species exhibits a dynamic Jahn-Teller effect due to its open-shell nature and
undergoes pseudorotation of its geometry. Here we characterize the complex
electronic structure of this condensed-phase system based on ab initio
molecular dynamics simulations and GW calculations of the benzene radical anion
solvated in liquid ammonia. Using detailed analysis of molecular and electronic
structure, we find that the spatial character of the excess electron of the
solvated radical anion follows the underlying Jahn-Teller distortions of the
molecular geometry. We decompose the electronic density of states to isolate
the contribution of the solute and to examine the response of the solvent to
its presence. Our findings show the correspondence between instantaneous
molecular structure and spin density, provide important insights into the
electronic stability of the species, revealing that it is indeed a bound state
in the condensed phase, and offer electronic densities of states that aid in
the interpretation of experimental photoelectron spectra.
