Sequential classical-quantum description of the absorption spectrum of the hydrated electron

A localized state of the electron in water is assumed to study the absorption spectrum of the hydrated electron. A classical Monte Carlo statistical mechanics simulation is used to generate the structure of water in the field of the hydrated electron. These structures are used in quantum mechanical calculations of the absorption spectrum using time-dependent density-functional theory. The statistically converged spectral distribution is in good agreement with experiment. The value obtained here for the maximum of the absorption profile is 1.700.3em0exeV with a half-width of 0.900.3em0exeV, in comparison with the corresponding experimental values of 1.725 and 0.840.3em0exeV.