Solvation of electrons, atoms and ions in liquid ammonia

Abstract

Path-integral Monte Carlo calculations and molecular dynamics with an adaptive Gaussian basis set have been used to characterize the state of an electron solvated in liquid ammonia. Properties investigated include the trapping potential, the entropy and volume change on solvation, the absorption spectrum and the adiabatic dynamics of the electron in the ground state. The nature of the solvated electron in the bulk liquid is contrasted with the behaviour found for clusters of ammonia molecules. Results are also presented on the spontaneous ionization of sodium and caesium atoms immersed in liquid ammonia.