Adiabatic and Non-Adiabatic Effects in Solvation Dynamics

The solvation process may in principle involve more then one adiabatic state. This is referred to as non adiabatic solvation. Adiabatic solvation proceeds on a single electronic potential surface. We study the adiabatic solvation of an ion in a polar solvent using classical molecular dynamics simulations1 concentrating on the role of the rotational and translational motion of the solvent and the contribution of the different solvation shells to the solvation process. We also present results for ion solvation dynamics in a salt solution. The non adiabatic solvation of the hydrated electron is investigated using a newly proposed method for simulating non adiabatic transitions2