http://www.cnr.it/ontology/cnr/individuo/prodotto/ID319023

An interionic force law for HgCl2 from first-principles molecular calculations (Articolo in rivista)

Type

Label

An interionic force law for HgCl2 from first-principles molecular calculations (Articolo in rivista) (literal)

Anno

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi

Alternative label

Ruberto, R.; Pastore, G.; Tosi, M. P. (2013)
An interionic force law for HgCl2 from first-principles molecular calculations
in Physics Letter A (Print)
(literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori

Pagina inizio

Pagina fine

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume

Rivista

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo

Note

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni

University of Messina; University of Messina; University of Trieste; CNR IOM; Scuola Normale Superiore di Pisa (literal)

Titolo

An interionic force law for HgCl2 from first-principles molecular calculations (literal)

Abstract

Mercury dichloride is an ionic compound solidifying into a unique layer structure of rod-like monomers, so that unusual structural and physical properties can be expected for its liquid state. We propose a set of pseudoclassical interionic potentials,.including three-body forces and electronic-polarization terms, patterned on the results of relativistic first-principles calculations on the molecular monomer, dimer and trimer. The proposed force law will allow structural studies of the condensed phases by molecular-dynamics simulations, with the main aims of exploring the nature of the short-range and intermediate-range order in the melt and the process of ionization at high pressure and temperature. (C) 2013 Elsevier B.V. All rights reserved. (literal)

Prodotto di