Impact of Initial Electron Localization on Electron Solvation Dynamics in Liquid Water

High Resolution Image Download MS PowerPoint Slide The solvation mechanism of an excess electron in liquid water has been extensively investigated, yet significant controversies persist regarding the time scales, dynamics, and precise localization processes of this quantum species. Here, we employ ab initio molecular dynamics simulations to elucidate the impact of the degree of initial localization of an excess electron on the solvation process in liquid water. We demonstrate that the degree of initial delocalization of the excess electron critically governs its solvation dynamics. Furthermore, we reveal the role of excited-state dynamics in modulating solvation time scales and discuss the heating of the water structure due to the energy released via internal conversion to the electronic ground state. Our results reveal that the way how the electron is injected critically determines its solvation dynamics.