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The benzene radical anion, well-known in organic chemistry as the firstintermediate in the Birch reduction of benzene in liquid ammonia, exhibitsintriguing properties from the point of view of quantum chemistry. Notably, ithas the character of a metastable shape resonance in the gas phase, whilemeasurements in solution find it to be experimentally detectable and stable. Inthis light, our previous calculations performed in bulk liquid ammoniaexplicitly reveal that solvation leads to stabilization. Here, we focus on thetransition of the benzene radical anion from an unstable gas-phase ion to afully solvated bound species by explicit ionization calculations of the radicalanion solvated in molecular clusters of increasing size. The computational costof the largest systems is mitigated by combining density functional theory withauxiliary methods including effective fragment potentials or approximating thebulk by polarizable continuum models. Using this methodology, we obtain thecluster size dependence of the vertical binding energy of the benzene radicalanion converging to the value of $-$2.3 eV at a modest computational cost.

Benzene Radical Anion Microsolvated in Ammonia Clusters: Modelling the Transition from an Unbound Resonance to a Bound Species