Affordable Access

Publisher Website

Theoretical characterization of structural and energetical properties of water clusters, by means of a simple polarizable water Hamiltonian

Authors
Journal
Journal of Molecular Liquids
0167-7322
Publisher
Elsevier
Publication Date
Volume
142
Identifiers
DOI: 10.1016/j.molliq.2008.05.012
Keywords
  • Water Models
  • Molecular Simulation
  • Water Cluster

Abstract

Abstract In a previous paper we introduced a new Hamiltonian model for polarizable water, based on the atomic charge density expansion, whose reliability should in principle be independent of the system conditions. In this work we refine and apply this model to describe the structural and energetical features of clusters of increasing dimension and to evaluate the second virial coefficient. Results show that, despite its simplicity, such Hamiltonian provides an efficient and rather accurate description of the systems studied.

There are no comments yet on this publication. Be the first to share your thoughts.