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. (C) 2008 Elsevier B.V. All rights reserved.
D'Alessandro, M., Di Lella, A., Aschi, M., Di Nola, A., Amadei, A. (2008). Theoretical characterization of structural and energetical properties of water clusters, by means of a simple polarizable water Hamiltonian. JOURNAL OF MOLECULAR LIQUIDS, 142, 111-117 [10.1016/j.molliq.2008.05.012].
Theoretical characterization of structural and energetical properties of water clusters, by means of a simple polarizable water Hamiltonian
AMADEI, ANDREA
2008-01-01
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. (C) 2008 Elsevier B.V. All rights reserved.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
