Structure of the aqueous electron: assessment of one-electron pseudopotential models in comparison to experimental data and time-dependent density functional theory.

摘要: The prevailing structural paradigm for the aqueous electron is that of an s-like ground-state wave function inhabits a quasi-spherical solvent cavity, viewpoint supported by numerous atomistic simulations using various one-electron pseudopotential models. This conceptual picture has recently been challenged, however, on basis results obtained from new electron–water model predicts more delocalized and no well-defined cavity. Here, we examine this in comparison to two alternative, cavity-forming We find models are far consistent with experimental data electron’s radius gyration, optical absorption spectrum, vertical binding energy. Calculations spectrum time-dependent density functional theory quantitative or semiquantitative agreement experiment when geometries pse...