Many body interactions of neutral and charged hydrogen bonded clusters

摘要

Water clusters play a pivotal role in many chemical and biological processes. Understanding the molecular-level interactions between water molecules will greatly improve our understanding of these processes. Using high-level ab initio methods, a new classical force field model for water that accurately describes intermolecular interactions has been developed. This force field has been implemented as part of our Drude Model approach to study excess electron interactions with water clusters. The resulting potentials provide a description of neutral and anionic water clusters close to that obtained by much more computationally demanding high-level ab initio electronic structure calculations.