Theoretical studies of the spectroscopy of excess electrons in water clusters

摘要: Variational calculation based on a continuum dielectric model, and numerical simulations the RWK2‐M water potential pseudopotential for electron–water interaction, are used to evaluate excitation energies optical spectra bound interior states of an excess electron in clusters bulk water. Additionally, data surface obtained from simulations. The simulation approach uses adiabatic dynamics quantum‐classical time‐dependent self‐consistent field (TDSCF) approximation fast‐Fourier transform (FFT) algorithm solving Schrodinger equation. Both approaches predict very weak or no cluster size dependence spectrum that support solvated states. For attached localization mode, excited exist most nuclear configurations down (H2O)−18, corresponding energy is strongly shifted th...