Electron detachment dynamics of Cu−(H2O)n (n = 1–3): a direct ab initio MD study

Abstract

Direct ab initio molecular dynamics (MD) has been applied to the electron detachment dynamics of Cu−(H2O)n (n = 1–3). The initial structures of Cu(H2O)n were generated randomly around the equilibrium point of anionic complex Cu−(H2O)n and then trajectories were run from the vertical electron detachment points of Cu−(H2O)n. It was found that three reaction channels compete with each other when n = 1: dissociation channel (the product is Cu + H2O) and complex formation channel (the product is neutral CuH2O complex). The complex channel is further classified to two kind of complexes: a strongly bound (I) complex and a weakly bound (II) complex. The dissociation channel occurred from an inner Franck–Condon (FC) region where the distance Cu−–H2O is shorter than the equilibrium point. On the other hand, the complex formation channel occurred from the wide FC region. In case of n = 2 and 3, dissociation channels were the main products. The mechanism of the electron detachment dynamics was discussed on the basis of the theoretical results.