Ultrafast dissociation of a core-ionized water molecule in liquid phase: Density functional theory based simulations

Abstract

We investigate the dynamics of a core-ionized molecule in liquid water by performing first-principles density functional theory (DFT)-based simulations. We observe that molecular dissociation is reached within the lifetime of the induced vacancy. Our findings show that at least one of the intramolecular hydrogens migrates from the core- ionized molecule to one molecule of the first solvation shell.