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

M. D'Alessandro^{a, b, ,} , A. Di Lella^c, M. Aschi^d, A. Di Nola^a and A. Amadei^b

^aDepartment of Chemistry, University of Rome ”La Sapienza”, P.le Aldo Moro 5, 00185, Rome, Italy

^bDepartment of Chemical Sciences and Technology, University of Rome “Tor Vergata”, Via della Ricerca Scientifica 1, 00133, Rome, Italy

^cLaboratoire che Chimie Physique, Bâtiment 349, UMR 8000 CNRS and University of Paris Sud, F-91405 Orsay, France

^dDepartment of Chemistry, Chemical Engineering and Materials, University of l'Aquila, Via Vetoio (Coppito 1), 67010 l'Aquila, Italy

Received 14 May 2007; 

revised 26 April 2008; 

accepted 19 May 2008. 

Available online 30 May 2008.

FULL TEXT

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.

Keywords: Water models; Molecular simulation; Water cluster