Solvent rearrangement for an excited electron of the iodide–water pentamer

Abstract

We have investigated the solvent rearrangement process for the excited electron in the iodide–water pentamer using density functional and ab initio calculations. Upon excitation of the iodide–water pentamer, an electron transfers from the iodide anion to the water cluster, resulting in release of the iodine atom and formation of the anionic water pentamer undergoing rearrangement process toward the most stable conformation. Thus, the transformation pathway is elucidated.