Theory for the electron affinity of clusters of rare gas atoms and polar molecules

摘要: Abstract Single rare gas atoms and polar molecules (water or ammonia) do not have an electron affinity because of their closed electronic shells. Yet, they strong attractive polarization interactions with excess electron. These attractions add up in large clusters the liquid, which thus can bind For our theory negatively charged we use a microscopic model energy include both initial final state effects potential We obtain that induced dipole moments partially screen permanent molecules. This decreases strength interaction affinity. Previous calculations used pair-potential approximations neglect screening. Thus binding has been overestimated comparison experiment. also to study containing alkali metal atom valence separates from role present results for liquids various gases water ammonia is delocalized lies mainly outside surface cluster except very krypton xenon atoms, where it moves inside surface. In contrast, localized at small solvation center cluster. good agreement experimental Our vertical ionization suggest size-dependent transition single-center structure sizes fully solvated two-center observed experiments. larger spherically symmetric structures give any contains many-body interactions. agrees well macroscopic continuum models should be useful examine effect solvents on excitation spectra molecules, dynamics chemical reactions photosynthesis.