Interaction of the uracil dipole-bound electron with closed-shell systems (Ar and N₂)

A very diffuse, but spatially confined, electron trapped in a dipole-bound state of a polar molecule provides an excellent target for testing the interaction of a localized electron positioned outside the molecular frame of its host molecule with other atomic or molecular systems. In this work we use ab initio calculations to investigate systems where a dipole-bound electron attached to a uracil molecule is interacting with an N₂ molecule and an Ar atom. Neither of the two systems forms a stable anion and in the aducts they form with the dipole-bound electron the electron becomes suspended between the uracil molecule and Ar or N₂. Calculations are performed to determine the vertical electron detachment energies of these anions and to determine the molecular rearrangements occurring when the excess electron is removed from them.