Kinetic analysis of computer experiments on electron hydration dynamics

摘要: Based on a careful analysis of recent nonadiabatic dynamical simulations, new mechanism is proposed to describe the hydration electrons in pure water, and solution corresponding set differential equations given. According this mechanism, thermalization via spontaneous de‐excitations across manifold delocalized excited states followed by branching between two‐step direct trapping path leading ground state hydrated electron. From kinetic perspective, most important results derive from temporal evolution electronic two different sets simulation trajectories; one which electron initially possesses about 2 eV excess energy unrelaxed solvent, another at an initial higher 0.5 eV. Estimated characteristic rates for loss during are found be identical cases. However, ratios times solvation steps show considerable differences, depending hot injected into water.