Na(H 2O) dynamics following electron detachment from Na −(H 2O) anion

Abstract

The dynamics of Na(H 2O) following electron detachment from Na −(H 2O) in a zero-point vibrational state was investigated using an ab initio direct molecular-dynamics method. In 96% of the trajectories of Na(H 2O), the reorientations of water occurred on the ∼120 fs time scale. Na–O bond formation was observed in more than 80% of the neutral trajectories. The photodetachment-photoionization spectra using 4.3–5.3 eV photons delayed from electron detachment were calculated for 5 ps.