The structural and dynamical properties of ZnCl2 melt -: a molecular dynamics simulation study

The shell-model computer simulation is performed to study polarization effects of ions in structural properties of molten ZnCl2. Experimental results of partial structure factors as well as self-difftision coefficients are well reproduced by a suitable choice of potential parameters. By using the same parameters, time-correlation functions of charge and mass current are evaluated. Discussion is given about broad bands in the infrared absorption spectra, and longitudinal (or transverse) and acoustic (or optic) modes in excitation spectra, with varying core charges of the Cl ion. (C) 2004 Elsevier B.V. All rights reserved.