An ab initio Molecular Dynamics Study of Electron Hydration Dynamics in Water Hexamer Cluster at a Finite Temperature

Abstract

Electron hydration dynamics in water hexamer cluster is studied through ab initio molecular dynamics simulations at a finite temperature within density functional theory . Second-order perturbative MP2 calculations with appropriate basis set containing extra dif fuse functions are also performed on simulated structures to obtain more accurate results of the ener ge ics. It is found that the structure of the neutral cluster significantly changes upon insertion of the excess electron. Both, surface bound and partially interior states are found for the excess electron in the present simulations. After the electron capture, the relative ener gy of the system first decreases very fast because of the structural relaxation and then changes slowly towards the long-time value due to slower evolution of the systems through dif ferent configurations. The changes of the average population of water molecules in dif ferent hydrogen bonding environments during electron hydration process are also investigated