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.

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

2013-01-01

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.
2013
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11570/2509622
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